This work investigates numerically a local scour moves in irregular waves around tripods. It is constructed and proven to use the numerical model of the seabed-tripodfluid with an RNG k turbulence model. The present numerical model then examines the flow velocity distribution and scour characteristics. After that, the suggested computational model Flow-3D is a useful tool for analyzing and forecasting the maximum scour development and the flow field in random waves around tripods. The scour values affecting the foundations of the tripod must be studied and calculated, as this phenomenon directly and negatively affects the structure of the structure and its design life. The lower diagonal braces and the main column act as blockages, increasing the flow accelerations underneath them. This increases the number of particles that are moved, which in turn creates strong scouring in the area. The numerical model has a good agreement with the experimental model, with a maximum percentage of error of 10% between the experimental and numerical models. In addition, Based on dimensional analysis parameters, an empirical equation has been devised to forecast scour depth with flow depth, median size ratio, Keulegan-Carpenter (Kc), Froud number flow, and wave velocity that the results obtained in this research at various flow velocities and flow depths demonstrated that the maximum scour depth rate depended on wave height with rising velocities and decreasing particle sizes (d50) and the scour depth attains its steady-current value for Vw < 0.75. As the Froude number rises, the maximum scour depth will be large.

The overtopping breach is the most probable reason of embankment dam failures. Hence, the investigation of the mentioned phenomenon is one of the vital hydraulic issues. This research paper tries to utilize three numerical models, i.e., BREACH, HEC-RAS, and FLOW-3D for modeling the hydraulic outcomes of overtopping breach phenomenon. Furthermore, the outputs have been compared with experimental model results given by authors. The BREACH model presents a desired prediction for the peak flow. The HEC-RAS model has a more realistic performance in terms of the peak flow prediction, its occurrence time (5-s difference with observed status), and maximum flow depth. The variations diagram in the reservoir water level during the breach process has a descending trend. Whereas it initially ascended; and then, it experienced a descending trend in the observed status. The FLOW-3D model computes the flow depth, flow velocity, and Froude number due to the physical model breach. Moreover, it revealed a peak flow damping equals to 5% and 5-s difference in the peak flow occurrence time at 4-m distance from the physical model downstream. In addition, the current research work demonstrates the mentioned numerical models and provides a possible comprehensive perspective for a dam breach scope. They also help to achieve the various hydraulic parameters computations. Besides, they may calculate unmeasured parameters using the experimental data.

월류 현상은 제방 댐 실패의 가장 유력한 원인입니다. 따라서 언급된 현상에 대한 조사는 중요한 수리학적 문제 중 하나입니다.

본 연구 논문에서는 월류 침해 현상의 수리적 결과를 모델링하기 위해 BREACH, HEC-RAS 및 FLOW-3D의 세 가지 수치 모델을 활용하려고 합니다. 또한 출력은 저자가 제공한 실험 모델 결과와 비교되었습니다. BREACH 모델은 최대 유량에 대해 원하는 예측을 제시합니다.

HEC-RAS 모델은 최고유량 예측, 발생시간(관찰상태와 5초 차이), 최대유량수심 측면에서 보다 현실적인 성능을 가지고 있습니다. 위반 과정 중 저수지 수위의 변동 다이어그램은 감소하는 추세를 보입니다. 처음에는 상승했지만 그런 다음 관찰된 상태가 감소하는 추세를 경험했습니다.

FLOW-3D 모델은 물리적 모델 위반으로 인한 흐름 깊이, 흐름 속도 및 Froude 수를 계산합니다. 또한, 실제 모델 하류로부터 4m 거리에서 최대유량 발생시간이 5%, 5초 차이에 해당하는 최대유량 감쇠를 나타냈습니다.

또한, 현재 연구 작업은 언급된 수치 모델을 보여주고 댐 침해 범위에 대한 가능한 포괄적인 관점을 제공합니다. 또한 다양한 유압 매개변수 계산을 수행하는 데 도움이 됩니다. 게다가 실험 데이터를 사용하여 측정되지 않은 매개변수를 계산할 수도 있습니다.

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Weirs are essential structures used to manage excess water flow from behind dams to downstream areas. Enhancing discharge efficiency often involves extending the effective length of Piano Key Weirs (PKW) in dams or regulating flow within irrigation and drainage networks. This study employed both numerical and laboratory investigations to assess the impact of different base nose shapes installed beneath the outlet keys and varying Input to output key width ratios (Wi/Wo) on discharges ranging from 5 to 80 liters per second. Furthermore, the study aimed to achieve research objectives and compare the performance of Piano Key Weirs with Ogee Weir. For numerical simulation, the optimal number of cells for meshing was determined, and an appropriate turbulence model was selected. The results indicated that the numerical model accurately simulated the laboratory sample with a high degree of precision. Moreover, the numerical model closely approximated PKW for all parameters Q, H, and Cd compared to the laboratory sample. The findings revealed that in laboratory models with a maximum discharge area of 80 liters per second, the weir with Wi/Wo=1.2 and a flow head value of 285 mm exhibited the lowest value, whereas the weir with Wi/Wo=0.71 and a flow head value of 305 mm showed the highest, attributed to the higher discharge in the input-output ratio. Additionally, as the ratio of flow head to weir height H/P increased, the discharge coefficient Cd decreased. Comparing the flow conditions in weirs with different base nose shapes, it was observed that the weir with a spindle nose shape (PKW1.2S) outperformed the PKW with a flat (PKW1.2), semi-cylindrical (PKW1.2CL) and triangular base nose (PKW1.2TR). The results emphasized that models featuring semi-cylindrical and flat noses exhibited notable flow deviation and abrupt disruption upon impact with the nose. However, this effect was significantly reduced in models equipped with triangular and spindle-shaped noses. Also, the coefficient of discharge in PKW1.2S and PKW1.2TR weirs, compared to the PKW1.20 weir, increased by 27% and 20%, respectively.

웨어는 댐 뒤에서 하류 지역으로의 과도한 물 흐름을 관리하는 데 사용되는 필수 구조물입니다. 배출 효율을 높이는 데에는 댐의 피아노 키 위어(PKW) 유효 길이를 연장하거나 관개 및 배수 네트워크 내 흐름을 조절하는 것이 포함됩니다.

이 연구에서는 콘센트 키 아래에 설치된 다양한 베이스 노즈 모양과 초당 5~80리터 범위의 배출에 대한 다양한 입력 대 출력 키 너비 비율(Wi/Wo)의 영향을 평가하기 위해 수치 및 실험실 조사를 모두 사용했습니다. 또한 본 연구에서는 연구 목적을 달성하고 Piano Key Weir와 Ogee Weir의 성능을 비교하는 것을 목표로 했습니다.

수치 시뮬레이션을 위해 메시 생성을 위한 최적의 셀 수를 결정하고 적절한 난류 모델을 선택했습니다. 결과는 수치 모델이 높은 정밀도로 실험실 샘플을 정확하게 시뮬레이션했음을 나타냅니다. 더욱이, 수치 모델은 실험실 샘플과 비교하여 모든 매개변수 Q, H 및 Cd에 대해 PKW에 매우 근접했습니다.

연구 결과, 최대 배출 면적이 초당 80리터인 실험실 모델에서는 Wi/Wo=1.2, 플로우 헤드 값이 285mm인 웨어가 가장 낮은 값을 나타냈고, Wi/Wo=0.71 및 a인 웨어는 가장 낮은 값을 나타냈습니다. 플로우 헤드 값은 305mm로 가장 높은 것으로 나타났는데, 이는 입출력 비율의 높은 토출량에 기인합니다. 또한, 웨어 높이에 대한 유수두 비율 H/P가 증가함에 따라 유출계수 Cd는 감소하였다.

베이스 노즈 모양이 다른 웨어의 흐름 조건을 비교해 보면, 스핀들 노즈 모양(PKW1.2S)의 웨어가 평면(PKW1.2), 반원통형(PKW1.2CL) 및 삼각형 모양의 PKW보다 성능이 우수한 것으로 관찰되었습니다. 베이스 노즈(PKW1.2TR) 결과는 반원통형 및 편평한 노즈를 특징으로 하는 모델이 노즈에 충격을 가할 때 눈에 띄는 흐름 편차와 급격한 중단을 나타냄을 강조했습니다.

그러나 삼각형 및 방추형 노즈를 장착한 모델에서는 이러한 효과가 크게 감소했습니다. 또한 PKW1.20보에 비해 PKW1.2S보와 PKW1.2TR보의 유출계수는 각각 27%, 20% 증가하였다.

Keywords

Piano Key Weir, Base Nose Shape, Flow Hydraulics, Numerical Model, Triangular Nose Shape, Flat Nose Shape, Semi-Cylindrical Nose Shape, Spindle Nose Shape

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The coupled dynamics of interfacial fluid phases and unconstrained solid particles during the binder jet 3D printing process govern the final quality and performance of the resulting components. The present work proposes a computational fluid dynamics (CFD) and discrete element method (DEM) framework capable of simulating the complex interfacial fluid–particle interaction that occurs when binder microdroplets are deposited into a powder bed. The CFD solver uses a volume-of-fluid (VOF) method for capturing liquid–gas multifluid flows and relies on block-structured adaptive mesh refinement (AMR) to localize grid refinement around evolving fluid–fluid interfaces. The DEM module resolves six degrees of freedom particle motion and accounts for particle contact, cohesion, and rolling resistance. Fully-resolved CFD-DEM coupling is achieved through a fictitious domain immersed boundary (IB) approach. An improved method for enforcing three-phase contact lines with a VOF-IB extension technique is introduced. We present several simulations of binder jet primitive formation using realistic process parameters and material properties. The DEM particle systems are experimentally calibrated to reproduce the cohesion behavior of physical nickel alloy powder feedstocks. We demonstrate the proposed model’s ability to resolve the interdependent fluid and particle dynamics underlying the process by directly comparing simulated primitive granules with one-to-one experimental counterparts obtained from an in-house validation apparatus. This computational framework provides unprecedented insight into the fundamental mechanisms of binder jet 3D printing and presents a versatile new approach for process parameter optimization and defect mitigation that avoids the inherent challenges of experiments.

바인더 젯 3D 프린팅 공정 중 계면 유체 상과 구속되지 않은 고체 입자의 결합 역학이 결과 구성 요소의 최종 품질과 성능을 좌우합니다. 본 연구는 바인더 미세액적이 분말층에 증착될 때 발생하는 복잡한 계면 유체-입자 상호작용을 시뮬레이션할 수 있는 전산유체역학(CFD) 및 이산요소법(DEM) 프레임워크를 제안합니다.

CFD 솔버는 액체-가스 다중유체 흐름을 포착하기 위해 VOF(유체량) 방법을 사용하고 블록 구조 적응형 메쉬 세분화(AMR)를 사용하여 진화하는 유체-유체 인터페이스 주위의 그리드 세분화를 국지화합니다. DEM 모듈은 6개의 자유도 입자 운동을 해결하고 입자 접촉, 응집력 및 구름 저항을 설명합니다.

완전 분해된 CFD-DEM 결합은 가상 도메인 침지 경계(IB) 접근 방식을 통해 달성됩니다. VOF-IB 확장 기술을 사용하여 3상 접촉 라인을 강화하는 향상된 방법이 도입되었습니다. 현실적인 공정 매개변수와 재료 특성을 사용하여 바인더 제트 기본 형성에 대한 여러 시뮬레이션을 제시합니다.

DEM 입자 시스템은 물리적 니켈 합금 분말 공급원료의 응집 거동을 재현하기 위해 실험적으로 보정되었습니다. 우리는 시뮬레이션된 기본 과립과 내부 검증 장치에서 얻은 일대일 실험 대응물을 직접 비교하여 프로세스의 기본이 되는 상호 의존적인 유체 및 입자 역학을 해결하는 제안된 모델의 능력을 보여줍니다.

이 계산 프레임워크는 바인더 제트 3D 프린팅의 기본 메커니즘에 대한 전례 없는 통찰력을 제공하고 실험에 내재된 문제를 피하는 공정 매개변수 최적화 및 결함 완화를 위한 다용도의 새로운 접근 방식을 제시합니다.

Introduction

Binder jet 3D printing (BJ3DP) is a powder bed additive manufacturing (AM) technology capable of fabricating geometrically complex components from advanced engineering materials, such as metallic superalloys and ultra-high temperature ceramics [1], [2]. As illustrated in Fig. 1(a), the process is comprised of many repetitive print cycles, each contributing a new cross-sectional layer on top of a preceding one to form a 3D CAD-specified geometry. The feedstock material is first delivered from a hopper to a build plate and then spread into a thin layer by a counter-rotating roller. After powder spreading, a print head containing many individual inkjet nozzles traverses over the powder bed while precisely jetting binder microdroplets onto select regions of the spread layer. Following binder deposition, the build plate lowers by a specified layer thickness, leaving a thin void space at the top of the job box that the subsequent powder layer will occupy. This cycle repeats until the full geometries are formed layer by layer. Powder bed fusion (PBF) methods follow a similar procedure, except they instead use a laser or electron beam to selectively melt and fuse the powder material. Compared to PBF, binder jetting offers several distinct advantages, including faster build rates, enhanced scalability for large production volumes, reduced machine and operational costs, and a wider selection of suitable feedstock materials [2]. However, binder jetted parts generally possess inferior mechanical properties and reduced dimensional accuracy [3]. As a result, widescale adoption of BJ3DP to fabricate high-performance, mission-critical components, such as those common to the aerospace and defense sectors, is contingent on novel process improvements and innovations [4].

A major obstacle hindering the advancement of BJ3DP is our limited understanding of how various printing parameters and material properties collectively influence the underlying physical mechanisms of the process and their effect on the resulting components. To date, the vast majority of research efforts to uncover these relationships have relied mainly on experimental approaches [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], which are often expensive and time-consuming and have inherent physical restrictions on what can be measured and observed. For these reasons, there is a rapidly growing interest in using computational models to circumvent the challenges of experimental investigations and facilitate a deeper understanding of the process’s fundamental phenomena. While significant progress has been made in developing and deploying numerical frameworks aimed at powder spreading [20], [21], [22], [23], [24], [25], [26], [27] and sintering [28], [29], [30], [31], [32], simulating the interfacial fluid–particle interaction (IFPI) in the binder deposition stage is still in its infancy. In their exhaustive review, Mostafaei et al. [2] point out the lack of computational models capable of resolving the coupled fluid and particle dynamics associated with binder jetting and suggest that the development of such tools is critical to further improving the process and enhancing the quality of its end-use components.

We define IFPI as a multiphase flow regime characterized by immiscible fluid phases separated by dynamic interfaces that intersect the surfaces of moving solid particles. As illustrated in Fig. 1(b), an elaborate IFPI occurs when a binder droplet impacts the powder bed in BJ3DP. The momentum transferred from the impacting droplet may cause powder compaction, cratering, and particle ejection. These ballistic disturbances can have deleterious effects on surface texture and lead to the formation of large void spaces inside the part [5], [13]. After impact, the droplet spreads laterally on the bed surface and vertically into the pore network, driven initially by inertial impact forces and then solely by capillary action [33]. Attractive capillary forces exerted on mutually wetted particles tend to draw them inward towards each other, forming a packed cluster of bound particles referred to as a primitive [34]. A single-drop primitive is the most fundamental building element of a BJ3DP part, and the interaction leading to its formation has important implications on the final part characteristics, such as its mechanical properties, resolution, and dimensional accuracy. Generally, binder droplets are deposited successively as the print head traverses over the powder bed. The traversal speed and jetting frequency are set such that consecutive droplets coalesce in the bed, creating a multi-drop primitive line instead of a single-drop primitive granule. The binder must be jetted with sufficient velocity to penetrate the powder bed deep enough to provide adequate interlayer binding; however, a higher impact velocity leads to more pronounced ballistic effects.

A computational framework equipped to simulate the interdependent fluid and particle dynamics in BJ3DP would allow for unprecedented observational and measurement capability at temporal and spatial resolutions not currently achievable by state-of-the-art imaging technology, namely synchrotron X-ray imaging [13], [14], [18], [19]. Unfortunately, BJ3DP presents significant numerical challenges that have slowed the development of suitable modeling frameworks; the most significant of which are as follows:

1.Incorporating dynamic fluid–fluid interfaces with complex topological features remains a nontrivial task for standard mesh-based CFD codes. There are two broad categories encompassing the methods used to handle interfacial flows: interface tracking and interface capturing [35]. Interface capturing techniques, such as the popular volume-of-fluid (VOF) [36] and level-set methods [37], [38], are better suited for problems with interfaces that become heavily distorted or when coalescence and fragmentation occur frequently; however, they are less accurate in resolving surface tension and boundary layer effects compared to interface tracking methods like front-tracking [39], arbitrary Lagrangian–Eulerian [40], and space–time finite element formulations [41]. Since interfacial forces become increasingly dominant at decreasing length scales, inaccurate surface tension calculations can significantly deteriorate the fidelity of IFPI simulations involving <100 μm droplets and particles.

2.Dynamic powder systems are often modeled using the discrete element method (DEM) introduced by Cundall and Strack [42]. For IFPI problems, a CFD-DEM coupling scheme is required to exchange information between the fluid and particle solvers. Fully-resolved CFD-DEM coupling suggests that the flow field around individual particle surfaces is resolved on the CFD mesh [43], [44]. In contrast, unresolved coupling volume averages the effect of the dispersed solid phase on the continuous fluid phases [45], [46], [47], [48]. Comparatively, the former is computationally expensive but provides detailed information about the IFPI in question and is more appropriate when contact line dynamics are significant. However, since the pore structure of a powder bed is convoluted and evolves with time, resolving such solid–fluid interfaces on a computational mesh presents similar challenges as fluid–fluid interfaces discussed in the previous point. Although various algorithms have been developed to deform unstructured meshes to accommodate moving solid surfaces (see Bazilevs et al. [49] for an overview of such methods), they can be prohibitively expensive when frequent topology changes require mesh regeneration rather than just modification through nodal displacement. The pore network in a powder bed undergoes many topology changes as particles come in and out of contact with each other, constantly closing and opening new flow channels. Non-body-conforming structured grid approaches that rely on immersed boundary (IB) methods to embed the particles in the flow field can be better suited for such cases [50]. Nevertheless, accurately representing these complex pore geometries on Cartesian grids requires extremely high mesh resolutions, which can impose significant computational costs.

3.Capillary effects depend on the contact angle at solid–liquid–gas intersections. Since mesh nodes do not coincide with a particle surface when using an IB method on structured grids, imposing contact angle boundary conditions at three-phase contact lines is not straightforward.

While these issues also pertain to PBF process modeling, resolving particle motion is generally less crucial for analyzing melt pool dynamics compared to primitive formation in BJ3DP. Therefore, at present, the vast majority of computational process models of PBF assume static powder beds and avoid many of the complications described above, see, e.g., [51], [52], [53], [54], [55], [56], [57], [58], [59]. Li et al. [60] presented the first 2D fully-resolved CFD-DEM simulations of the interaction between the melt pool, powder particles, surrounding gas, and metal vapor in PBF. Following this work, Yu and Zhao [61], [62] published similar melt pool IFPI simulations in 3D; however, contact line dynamics and capillary forces were not considered. Compared to PBF, relatively little work has been published regarding the computational modeling of binder deposition in BJ3DP. Employing the open-source VOF code Gerris [63], Tan [33] first simulated droplet impact on a powder bed with appropriate binder jet parameters, namely droplet size and impact velocity. However, similar to most PBF melt pool simulations described in the current literature, the powder bed was fixed in place and not allowed to respond to the interacting fluid phases. Furthermore, a simple face-centered cubic packing of non-contacting, monosized particles was considered, which does not provide a realistic pore structure for AM powder beds. Building upon this approach, we presented a framework to simulate droplet impact on static powder beds with more practical particle size distributions and packing arrangements [64]. In a study similar to [33], [64], Deng et al. [65] used the VOF capability in Ansys Fluent to examine the lateral and vertical spreading of a binder droplet impacting a fixed bimodal powder bed with body-centered packing. Li et al. [66] also adopted Fluent to conduct 2D simulations of a 100 μm diameter droplet impacting substrates with spherical roughness patterns meant to represent the surface of a simplified powder bed with monosized particles. The commercial VOF-based software FLOW-3D offers an AM module centered on process modeling of various AM technologies, including BJ3DP. However, like the above studies, particle motion is still not considered in this codebase. Ur Rehman et al. [67] employed FLOW-3D to examine microdroplet impact on a fixed stainless steel powder bed. Using OpenFOAM, Erhard et al. [68] presented simulations of different droplet impact spacings and patterns on static sand particles.

Recently, Fuchs et al. [69] introduced an impressive multipurpose smoothed particle hydrodynamics (SPH) framework capable of resolving IFPI in various AM methods, including both PBF and BJ3DP. In contrast to a combined CFD-DEM approach, this model relies entirely on SPH meshfree discretization of both the fluid and solid governing equations. The authors performed several prototype simulations demonstrating an 80 μm diameter droplet impacting an unconstrained powder bed at different speeds. While the powder bed responds to the hydrodynamic forces imparted by the impacting droplet, the particle motion is inconsistent with experimental time-resolved observations of the process [13]. Specifically, the ballistic effects, such as particle ejection and bed deformation, were drastically subdued, even in simulations using a droplet velocity ∼ 5× that of typical jetting conditions. This behavior could be caused by excessive damping in the inter-particle contact force computations within their SPH framework. Moreover, the wetted particles did not appear to be significantly influenced by the strong capillary forces exerted by the binder as no primitive agglomeration occurred. The authors mention that the objective of these simulations was to demonstrate their codebase’s broad capabilities and that some unrealistic process parameters were used to improve computational efficiency and stability, which could explain the deviations from experimental observations.

In the present paper, we develop a novel 3D CFD-DEM numerical framework for simulating fully-resolved IFPI during binder jetting with realistic material properties and process parameters. The CFD module is based on the VOF method for capturing binder–air interfaces. Surface tension effects are realized through the continuum surface force (CSF) method with height function calculations of interface curvature. Central to our fluid solver is a proprietary block-structured AMR library with hierarchical octree grid nesting to focus enhanced grid resolution near fluid–fluid interfaces. The GPU-accelerated DEM module considers six degrees of freedom particle motion and includes models based on Hertz-Mindlin contact, van der Waals cohesion, and viscoelastic rolling resistance. The CFD and DEM modules are coupled to achieve fully-resolved IFPI using an IB approach in which Lagrangian solid particles are mapped to the underlying Eulerian fluid mesh through a solid volume fraction field. An improved VOF-IB extension algorithm is introduced to enforce the contact angle at three-phase intersections. This provides robust capillary flow behavior and accurate computations of the fluid-induced forces and torques acting on individual wetted particles in densely packed powder beds.

We deploy our integrated codebase for direct numerical simulations of single-drop primitive formation with powder beds whose particle size distributions are generated from corresponding laboratory samples. These simulations use jetting parameters similar to those employed in current BJ3DP machines, fluid properties that match commonly used aqueous polymeric binders, and powder properties specific to nickel alloy feedstocks. The cohesion behavior of the DEM powder is calibrated based on the angle of repose of the laboratory powder systems. The resulting primitive granules are compared with those obtained from one-to-one experiments conducted using a dedicated in-house test apparatus. Finally, we demonstrate how the proposed framework can simulate more complex and realistic printing operations involving multi-drop primitive lines.

Section snippets

Mathematical description of interfacial fluid–particle interaction

This section briefly describes the governing equations of fluid and particle dynamics underlying the CFD and DEM solvers. Our unified framework follows an Eulerian–Lagrangian approach, wherein the Navier–Stokes equations of incompressible flow are discretized on an Eulerian grid to describe the motion of the binder liquid and surrounding gas, and the Newton–Euler equations account for the positions and orientations of the Lagrangian powder particles. The mathematical foundation for

CFD solver for incompressible flow with multifluid interfaces

This section details the numerical methodology used in our CFD module to solve the Navier–Stokes equations of incompressible flow. First, we introduce the VOF method for capturing the interfaces between the binder and air phases. This approach allows us to solve the fluid dynamics equations considering only a single continuum field with spatial and temporal variations in fluid properties. Next, we describe the time integration procedure using a fractional-step projection algorithm for

DEM solver for solid particle dynamics

This section covers the numerical procedure for tracking the motion of individual powder particles with DEM. The Newton–Euler equations (Eqs. (10), (11)) are ordinary differential equations (ODEs) for which many established numerical integrators are available. In general, the most challenging aspects of DEM involve processing particle collisions in a computationally efficient manner and dealing with small time step constraints that result from stiff materials, such as metallic AM powders. The

Unified CFD-DEM solver

The preceding sections have introduced the CFD and DEM solution algorithms separately. Here, we discuss the integrated CFD-DEM solution algorithm and related details.

Binder jet process modeling and validation experiments

In this section, we deploy our CFD-DEM framework to simulate the IFPI occurring during the binder droplet deposition stage of the BJ3DP process. The first simulations attempt to reproduce experimental single-drop primitive granules extracted from four nickel alloy powder samples with varying particle size distributions. The experiments are conducted with a dedicated in-house test apparatus that allows for the precision deposition of individual binder microdroplets into a powder bed sample. The

Conclusions

This paper introduces a coupled CFD-DEM framework capable of fully-resolved simulation of the interfacial fluid–particle interaction occurring in the binder jet 3D printing process. The interfacial flow of binder and surrounding air is captured with the VOF method and surface tension effects are incorporated using the CSF technique augmented by height function curvature calculations. Block-structured AMR is employed to provide localized grid refinement around the evolving liquid–gas interface.

CRediT authorship contribution statement

Joshua J. Wagner: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft, Writing – review & editing. C. Fred Higgs III: Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Writing – original draft, Writing – review & editing.

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgments

This work was supported by a NASA Space Technology Research Fellowship, United States of America, Grant No. 80NSSC19K1171. Partial support was also provided through an AIAA Foundation Orville, USA and Wilbur Wright Graduate Award, USA . The authors would like to gratefully acknowledge Dr. Craig Smith of NASA Glenn Research Center for the valuable input he provided on this project.

Este documento está relacionado con un proyecto en curso para el cual se está desarrollando e implementando un gemelo digital estructural del puente de Kalix en Suecia. 이 문서는 스웨덴 Kalix 교량의 구조적 디지털 트윈이 개발 및 구현되고 있는 진행 중인 프로젝트와 관련이 있습니다.

RESUMEN Las cargas ambientales, como el viento y el caudal de los ríos, juegan un papel esencial en el diseño y evaluación estructural de puentes de grandes luces. El cambio climático y los eventos climáticos extremos son amenazas para la confiabilidad y seguridad de la red de transporte.

Esto ha llevado a una creciente demanda de modelos de gemelos digitales para investigar la resistencia de los puentes en condiciones climáticas extremas. El puente de Kalix, construido sobre el río Kalix en Suecia en 1956, se utiliza como banco de pruebas en este contexto.

La estructura del puente, realizada en hormigón postensado, consta de cinco vanos, siendo el más largo de 94 m. En este estudio, las características aerodinámicas y los valores extremos de la simulación numérica del viento, como la presión en la superficie, se obtienen utilizando la simulación de remolinos desprendidos retardados (DDES) de Spalart-Allmaras como un enfoque de turbulencia RANS-LES híbrido que es práctico y computacionalmente eficiente para cerca de la pared densidad de malla impuesta por el método LES.

La presión del viento en la superficie se obtiene para tres escenarios climáticos extremos, que incluyen un clima con mucho viento, un clima extremadamente frío y el valor de cálculo para un período de retorno de 3000 años. El resultado indica diferencias significativas en la presión del viento en la superficie debido a las capas de tiempo que provienen de la simulación del flujo de viento transitorio. Para evaluar el comportamiento estructural en el escenario de viento crítico, se considera el valor más alto de presión en la superficie para cada escenario.

Además, se realiza un estudio hidrodinámico en los pilares del puente, en el que se simula el flujo del río por el método VOF, y se examina el proceso de movimiento del agua alrededor de los pilares de forma transitoria y en diferentes momentos. En cada una de las superficies del pilar se calcula la presión superficial aplicada por el caudal del río con el caudal volumétrico más alto registrado.

Para simular el flujo del río, se ha utilizado la información y las condiciones meteorológicas registradas en períodos anteriores. Los resultados muestran que la presión en la superficie en el momento en que el flujo del río golpea los pilares es mucho mayor que en los momentos posteriores. Esta cantidad de presión se puede usar como carga crítica en los cálculos de interacción fluido-estructura (FSI).

Finalmente, para ambas secciones, la presión en la superficie del viento, el campo de velocidades con respecto a las líneas de sondas auxiliares, los contornos del movimiento circunferencial del agua alrededor de los pilares y el diagrama de presión en ellos se informan en diferentes intervalos de tiempo.

요약 바람, 강의 흐름과 같은 환경 하중은 장대 교량의 설계 및 구조 평가에 필수적인 역할을 합니다. 기후 변화와 기상 이변은 교통 네트워크의 신뢰성과 보안에 위협이 됩니다.

이로 인해 극한 기상 조건에서 교량의 복원력을 조사하기 위한 디지털 트윈 모델에 대한 수요가 증가했습니다. 1956년 스웨덴 칼릭스 강 위에 건설된 칼릭스 다리는 이러한 맥락에서 테스트베드로 사용됩니다.

포스트텐션 콘크리트로 만들어진 교량 구조는 5개 경간으로 구성되며 가장 긴 길이는 94m입니다. 본 연구에서는 하이브리드 RANS-LES 난류 접근 방식인 Spalart-Allmaras 지연 분리 와류 시뮬레이션(DDES)을 사용하여 수치적 바람 시뮬레이션의 공기역학적 특성과 표면압 등 극한값을 얻습니다. LES 방법으로 부과된 벽 근처 메쉬 밀도.

바람이 많이 부는 기후, 극도로 추운 기후, 그리고 3000년의 반환 기간에 대해 계산된 값을 포함한 세 가지 극한 기후 시나리오에 대해 표면 풍압을 얻습니다. 결과는 과도 풍류 시뮬레이션에서 나오는 시간 레이어로 인해 표면 풍압에 상당한 차이가 있음을 나타냅니다. 임계 바람 시나리오에서 구조적 거동을 평가하기 위해 각 시나리오에 대해 가장 높은 표면 압력 값이 고려됩니다.

또한 교량 기둥에 대한 유체 역학 연구를 수행하여 하천의 흐름을 VOF 방법으로 시뮬레이션하고 기둥 주변의 물 이동 과정을 일시적이고 다른 시간에 조사합니다. 각 기둥 표면에서 기록된 체적 유량이 가장 높은 강의 흐름에 의해 적용되는 표면 압력이 계산됩니다.

강의 흐름을 시뮬레이션하기 위해 이전 기간에 기록된 정보와 기상 조건이 사용되었습니다. 결과는 강의 흐름이 기둥에 닿는 순간의 표면 압력이 나중에 순간보다 훨씬 높다는 것을 보여줍니다. 이 압력의 양은 유체-구조 상호작용(FSI) 계산에서 임계 하중으로 사용될 수 있습니다.

마지막으로 두 섹션 모두 바람 표면의 압력, 보조 프로브 라인에 대한 속도장, 기둥 주위 물의 원주 운동 윤곽 및 압력 다이어그램이 서로 다른 시간 간격으로 보고됩니다.

키워드: 디지털 트윈 , 풍력 공학, 콘크리트 교량, 유체역학, CFD 시뮬레이션, DDES 난류 모델, Kalix 교량

Palabras clave: Gemelo digital , Ingeniería eólica, Puente de hormigón, Hidrodinámica, Simulación CFD, Modelo de turbulencia DDES, Puente Kalix

1. Introducción

Las infraestructuras de transporte son la columna vertebral de nuestra sociedad y los puentes son el cuello de botella de la red de transporte [1]. Además, el cambio climático que da como resultado tasas de deterioro más altas y los eventos climáticos extremos son amenazas importantes para la confiabilidad y seguridad de las redes de transporte. Durante la última década, muchos puentes se han dañado o fallado por condiciones climáticas extremas como tifones e inundaciones.

Wang et al. analizó los impactos del cambio climático y mostró que se espera que el deterioro de los puentes de hormigón sea aún peor que en la actualidad, y se prevé que los eventos climáticos extremos sean más frecuentes y con mayor gravedad [2].

Además, la demanda de capacidad de carga a menudo aumenta con el tiempo, por ejemplo, debido al uso de camiones más pesados para el transporte de madera en el norte de Europa y América del Norte. Por lo tanto, existe una necesidad creciente de métodos confiables para evaluar la resistencia estructural de la red de transporte en condiciones climáticas extremas que tengan en cuenta los escenarios futuros de cambio climático.

Los activos de transporte por carretera se diseñan, construyen y explotan basándose en numerosas fuentes de datos y varios modelos. Por lo tanto, los ingenieros de diseño usan modelos establecidos proporcionados por las normas; ingenieros de construccion documentar los datos en el material real y proporcionar planos según lo construido; los operadores recopilan datos sobre el tráfico, realizan inspecciones y planifican el mantenimiento; los científicos del clima combinan datos y modelos climáticos para predecir eventos climáticos futuros, y los ingenieros de evaluación calculan el impacto de la carga climática extrema en la estructura.

Dadas las fuentes abrumadoras y la complejidad de los datos y modelos, es posible que la información y los cálculos actualizados no estén disponibles para decisiones cruciales, por ejemplo, con respecto a la seguridad estructural y la operabilidad de la infraestructura durante episodios de eventos extremos. La falta de una integración perfecta entre los datos de la infraestructura, los modelos estructurales y la toma de decisiones a nivel del sistema es una limitación importante de las soluciones actuales, lo que conduce a la inadaptación e incertidumbre y crea costos e ineficiencias.

El gemelo digital estructural de la infraestructura es una simulación estructural viva que reúne todos los datos y modelos y se actualiza desde múltiples fuentes para representar su contraparte física. El Digital Twin estructural, mantenido durante todo el ciclo de vida de un activo y fácilmente accesible en cualquier momento, proporciona al propietario/usuarios de la infraestructura una idea temprana de los riesgos potenciales para la movilidad inducidos por eventos climáticos, cargas de vehículos pesados e incluso el envejecimiento de un infraestructura de transporte.

En un proyecto en curso, estamos desarrollando e implementando un gemelo digital estructural para el puente de Kalix en Suecia. El objetivo general del presente artículo es presentar un método y estudiar los resultados de la cuantificación de las cargas estructurales resultantes de eventos climáticos extremos basados en escenarios climáticos futuros para el puente de Kalix. El puente de Kalix, construido sobre el río Kalix en Suecia en 1956, está hecho de una viga cajón de hormigón postensado. El puente se utiliza como banco de pruebas para la demostración de métodos de evaluación y control de la salud estructural (SHM) de última generación.

El objetivo específico de la investigación actual es dar cuenta de parámetros climáticos como el viento y el flujo de agua, que imponen cargas estáticas y dinámicas en las estructuras. Nuestro método, en el primer paso, consiste en simulaciones de flujo de viento y simulaciones de flujo de agua utilizando un modelado CFD transitorio basado en el modelo de turbulencia LES/DES para cuantificar las cargas de viento e hidráulicas; esto constituye el punto focal principal de este artículo.

En el siguiente paso, se estudiará la respuesta estructural del puente mediante la transformación de los perfiles de carga eólica e hidráulica en cargas estructurales en el análisis de EF estructural no lineal. Por último, el modelo estructural se actualizará incorporando sin problemas los datos del SHM y, por lo tanto, creando un gemelo digital estructural que refleje la verdadera respuesta de la estructura. Los dos primeros enfoques de investigación permanecen fuera del alcance inmediato del presente artículo.

2. Descripción del puente de Kalix

El puente de Kalix consta de 5 vanos largos de los cuales el más largo tiene unos 94 metros y el más corto 43,85 m. El puente es de hormigón postensado, el cual se cuela in situ de forma segmentaria y una viga cajón no prismática como se muestra en la Fig. 1. El puente es simétrico en geometría y hay una bisagra en el punto medio. El ancho del tablero del puente en la losa superior e inferior es de aproximadamente 13 my 7,5 m, respectivamente. El espesor del muro es de 45 cm y el espesor de la losa inferior varía de 20 cm a 50 cm.

Las pruebas en túnel de viento solían ser la única forma de examinar la reacción de los puentes a las cargas de viento Consulte [3]; sin embargo, estos experimentos requieren mucho tiempo y son costosos. Se requieren cerca de 6 a 8 semanas para realizar una prueba típica en un túnel de viento Consulte [4]. Los últimos logros en la capacidad computacional de las computadoras brindan oportunidades para la simulación práctica del viento alrededor de puentes utilizando la dinámica de fluidos computacional (CFD).

Es beneficioso investigar la presión del viento en los componentes del puente utilizando una simulación por computadora. Es necesario determinar los parámetros de simulación del puente y el campo de viento a su alrededor; por lo tanto, se pueden evaluar con precisión sus impactos en las fuerzas aplicadas en el puente.

Las demandas de diseño de las estructuras de puentes requieren una investigación rigurosa de la acción del viento, especialmente en condiciones climáticas extremas. Garantizar la estabilidad de los puentes de grandes luces, ya que sus características y formaciones son más propensas a la carga de viento, se encuentra entre las principales consideraciones de diseño [3].

3.1. Parámetros de simulación

La velocidad básica del viento se elige 22 m/s según el mapa de viento de Suecia y la ubicación del puente de Kalix según EN 1991-1-4 [5] y el código sueco BFS 2019: 1 EKS 11; ver figura 1. La superficie libre sobre el agua se considera un área expuesta a la carga de viento. La dirección del ataque del viento dominante se considera perpendicular al tablero del puente.

Las simulaciones actuales se basan en tres escenarios que incluyen: viento extremo, frío extremo y valor de diseño para un período de retorno de 3000 años. Cada condición tiene diferentes valores de temperatura, viento básico velocidad, viscosidad cinemática y densidad del aire, como se muestra en la Tabla 1. Los conjuntos de datos meteorológicos se sintetizaron para dos semanas meteorológicas extremas durante el período de 30 años de 2040-2069, considerando 13 escenarios climáticos futuros diferentes con diferentes modelos climáticos globales (GCM) y rutas de concentración representativas (RCP).

Se seleccionaron una semana de frío extremo y una semana de viento extremo utilizando el enfoque desarrollado de Nik [7]. El planteamiento se adaptó a las necesidades de este trabajo, considerando el horario semanal en lugar de mensual. Se ha verificado la aplicación del enfoque para simulaciones complejas, incluidos los sistemas de energía Consulte [7]Consulte [8], hidrotermal Consulte [ 9] y simulaciones de microclimas Consulte [10].

Para considerar las condiciones climáticas extremas de una infraestructura muy importante, el valor de la velocidad básica del viento debe transferirse del período de retorno de 50 años a 3000 años como se indica en la ecuación 1 [6]. El perfil de velocidad y turbulencia se crea en base a EN 1991-1-4 [5] para la categoría de terreno 0 (Z_{0} = 0,003 my Z_{mín} = 1 m), donde Z_{0} y Z_{mín} son la longitud de rugosidad y la altura mínima, respectivamente. La variación de la velocidad del viento con la altura se define en la ecuación 2, donde c_{o} (z) es el factor de orografía tomado como 1, v_{m} (z) es la velocidad media del viento a la altura z, k_{r} es el factor del terreno que depende de la longitud de la rugosidad , e I_{v} (z) es la intensidad de la turbulencia; ver ecuación 3.���50=[0.36+0.1ln12�] 1�����=��·ln��0·��� [2]���=�����=�1�0�·ln�/�0 ��� ����≤�≤���� [3]���=������ ��� �<���� [4]

Se calcula que el valor de la velocidad del viento para T = período de retorno de 3000 años es de 31 m/s; por lo tanto, los diagramas de velocidad del viento e intensidad de turbulencia se obtienen como se muestra en la figura 2.

Para que las investigaciones sean precisas en el flujo alrededor de estructuras importantes como puentes, se aplica un enfoque híbrido que incluye simulaciones de remolinos desprendidos retardados (DDES) y es computacionalmente eficiente [11][12]. Este modelo de turbulencia usa un método RANS cerca de las capas límite y el método LES lejos de las capas límite y en el área del flujo de la región separada ‘.

En el primer paso, el enfoque de simulación de remolinos separados se ha ampliado para adquirir predicciones de fuerza fiables en los modelos con un gran impacto del flujo separado. Hay varios ejemplos en la parte de revisión de Spalart Consulte [11] para varios casos que usan la aplicación del modelo de turbulencia de simulación de remolino separado (DES).

La formulación DES inicial [13] se desarrolla utilizando el enfoque de Spalart-Allmaras. Con respecto a la transición del enfoque RANS al LES, se revisa el término de destrucción en la ecuación de transporte de viscosidad modificada: la distancia entre un punto en el dominio y la superficie sólida más cercana (d) se sustituye por el factor introducido por:�~=���(�.����·∆)

Se ha empleado un enfoque modificado de DES, conocido como simulación de remolinos desprendidos retardados (DDES), para dominar el probable problema de la “separación inducida por la rejilla” (GIS) que está relacionado con la geometría de la rejilla. El objetivo de este nuevo enfoque es confirmar que el modelado de turbulencia se mantiene en modo RANS en todas las capas de contorno [14]. Por lo tanto, la definición del parámetro se modifica como se define:�~=�-�����(0. �-����·�) 6

donde f_{d} es una función de filtro que considera un valor de 0 en las capas límite cercanas al muro (zona RANS) y un valor de 1 en las áreas donde se realizó la separación del flujo (zona LES).

3.3. Rejilla computacional y resultados

RWIND 2.01 Pro se emplea para la simulación de viento CFD, que usa el código CFD externo OpenFOAM® versión 17.10. La simulación CFD tridimensional se realiza como una simulación de viento transitorio para flujo turbulento incompresible utilizando el algoritmo SIMPLE (Método semi-implícito para ecuaciones vinculadas a presión).

En la simulación actual, el solucionador de estado estacionario se considera como la condición inicial, lo que significa que cuando se está calculando el flujo transitorio, el cálculo del estado estacionario de la condición inicial comienza en la primera parte de la simulación y tan pronto como se calcula. completado, el cálculo de transitorios se iniciará automáticamente.

La cuadrícula computacional se realiza mediante 8.057.279 celdas tridimensionales y 8.820.901 nudos, también se consideran las dimensiones del dominio del túnel de viento 2000 m * 1000 m * 100 m (largo, ancho, alto) como se muestra en la figura 3. El volumen mínimo de la celda es de 6,34 * 10-5 m3, el volumen máximo es de 812,30 m3 y la desviación máxima es de 1,80.

La presión residual final se considera 5 * 10-5. El proceso de generación de mallas e independencia de la rejilla se ha realizado utilizando los cuatro tamaños de malla que se muestran en la figura 4 para la malla de referencia, y finalmente se ha conseguido la independencia de la rejilla.

Se han realizado tres simulaciones para obtener el valor de la presión del viento para condiciones climáticas extremas y el valor de cálculo del viento que se muestra en la Fig. 5. Para cada escenario, el resultado de la presión del viento se obtiene utilizando el modelo de turbulencia transitoria DDES con respecto a 30 (s) de duración que incluye 60 capas de tiempo (Δt = 0,5 s).

Se puede observar que el área frontal del puente está expuesta a la presión del viento positiva y la cantidad de presión aumenta en la altura cerca del borde del tablero para todos los escenarios. Además, la Fig. 5. ilustra los valores negativos de la presión del viento en su totalidad en la superficie de la cubierta. El valor de pertenencia para el período de 3000 años es mucho más alto que los otros escenarios.

Es importante tener en cuenta que el intervalo de la velocidad del viento de entrada tiene un gran impacto en el valor de la presión en la superficie más que en los otros parámetros. Además, para cada escenario, el intervalo más alto de presión del viento y succión durante el tiempo total debe considerarse como una carga de viento crítica impuesta a la estructura. El valor más bajo de la presión en la superficie se obtiene en el escenario de condiciones de frío extremo, mientras que en condiciones de mucho viento, el valor de la presión se vuelve un orden de magnitud más alto.

Además, es importante tener en cuenta que el comportamiento del puente sería completamente diferente debido a las diferentes temperaturas del aire, y puede ocurrir un posible caso crítico en el escenario que experimente una presión menor. Con respecto al valor de entrada de cada escenario, el rango más alto de presión del viento pertenece al nivel de diseño debido al período de retorno de 3000 años, que ha recibido la velocidad del viento más alta como velocidad de entrada.

4. Simulación hidráulica

Los pilares de los puentes a través del río pueden bloquear el flujo al reducir la sección transversal del río, crear corrientes parásitas locales y cambiar la velocidad del flujo, lo que puede ejercer presión en las superficies de los pilares. Cuando el río fluye hacia los pilares del puente, el proceso del flujo de agua alrededor de la base se puede dividir en dos partes: aplicando presión en el momento en que el agua golpea el pilar del puente y después de la presión inicial cuando el agua fluye alrededor de los pilares [15].

Cuando el agua alcanza los pilares del puente a una cierta velocidad, el efecto de la presión sobre los pilares es mucho mayor que la presión del fluido que queda a su alrededor. Debido a los desarrollos de la ciencia de la computación, así como al desarrollo cada vez mayor de los códigos dinámicos de fluidos computacionales, se han utilizado ampliamente varias simulaciones numéricas y se ha demostrado que los resultados de muchas simulaciones son consistentes con los resultados experimentales [16].

Por ello, en esta investigación se ha utilizado el método de la dinámica de fluidos computacional para simular los fenómenos que gobiernan el comportamiento del flujo de los ríos. Para este estudio se ha seleccionado una solución tridimensional basada en cálculos numéricos utilizando el modelo de turbulencia LES. La simulación tridimensional del flujo del río en diferentes direcciones y velocidades nos permite calcular y analizar todas las presiones en la superficie de los pilares del puente en diferentes intervalos de tiempo.

4.1. Parámetros de simulación

El flujo del río se puede definir como un flujo de dos fases, que incluye agua y aire, en un canal abierto. El flujo de canal abierto es un flujo de fluido con una superficie libre en la que la presión atmosférica se distribuye uniformemente y se crea por el peso del fluido. Para simular este tipo de flujo se utiliza el método multifase VOF.

El programa Flow3D, disponible en el mercado, utiliza los métodos de fracciones volumétricas VOF y FAVOF. En el método VOF, el dominio de modelado se divide primero en celdas de elementos o volúmenes de controles más pequeños. Para los elementos que contienen fluidos, se mantienen valores numéricos para cada una de las variables de flujo dentro de ellos.

Estos valores representan la media volumétrica de los valores en cada elemento. En las corrientes superficiales libres, no todas las celdas están llenas de líquido; algunas celdas en la superficie de flujo están medio llenas. En este caso, se define una cantidad llamada volumen de fluido, F, que representa la parte de la celda que se llena con el fluido.

Después de determinar la posición y el ángulo de la superficie del flujo, será posible aplicar las condiciones de contorno apropiadas en la superficie del flujo para calcular el movimiento del fluido. A medida que se mueve el fluido, el valor de F también cambia con él. Las superficies libres son monitoreadas automáticamente por el movimiento de fluido dentro de una red fija. El método FAVOR se usa para determinar la geometría.

También se puede usar otra cantidad de fracción volumétrica para determinar el nivel de un cuerpo rígido desocupado ( V_{f} ). Cuando se conoce el volumen que ocupa el cuerpo rígido en cada celda, el límite del fluido dentro de la red fija se puede determinar como VOF. Este límite se usa para determinar las condiciones de contorno del muro que sigue el arroyo. En general, la ecuación de continuidad de masa es la siguiente:��𝜕�𝜕�+𝜕𝜕�(����)+�𝜕𝜕�(����)+𝜕𝜕�(����)+������=���� 10

Las ecuaciones de movimiento para los componentes de la velocidad de un fluido en coordenadas 3D, o en otras palabras, las ecuaciones de Navier-Stokes, son las siguientes:𝜕�𝜕�+1�����𝜕�𝜕�+���𝜕�𝜕�+���𝜕�𝜕�+��2�����=-1�𝜕�𝜕�+��+��-��-��������-��-��� 11𝜕�𝜕�+1�����𝜕�𝜕�+���𝜕�𝜕�+���𝜕�𝜕�+��������=-�1�𝜕�𝜕�+��+��-��-��������-��-��� 12𝜕�𝜕�+1�����𝜕�𝜕�+���𝜕�𝜕�+���𝜕�𝜕�=-1�𝜕�𝜕�+��+��-��-��������-��-��� 13

Donde V_{F} es la relación del volumen abierto al flujo, ρ es la densidad del fluido, (u, v, w) son las componentes de la velocidad en las direcciones x, y y z, respectivamente, R _{SOR} es la función de la fuente, (A_{x}, A_{y}, A_{z} ) son las áreas fraccionales, (G_{x}, G_{y}, G_{z} ) son las fuerzas gravitacionales, (f_{x}, f_{y}, f_{z} ) son las aceleraciones de la viscosidad y (b_{x}, b_{y}, b_{z} ) son las pérdidas de flujo en medios porosos en las direcciones x, y, z, respectivamente [17].

La zona de captación del río Kalix es grande y amplia, por lo que tiene un clima subpolar con inviernos fríos y largos y veranos suaves y cortos. Aproximadamente el 50% de las precipitaciones en esta zona es nieve. En mayo, por lo general, el deshielo provoca un aumento significativo en el caudal del río. Las condiciones climáticas del río se resumen en la Tabla 2, [18].

Contrariamente a la tendencia general de este estudio, la previsión de las condiciones meteorológicas mencionadas está utilizando la información meteorológica registrada en los períodos pasados. En función de la información meteorológica disponible, definimos las condiciones de contorno al realizar los cálculos.

Primero, según las dimensiones de los pilares en tres direcciones X, Y, Z, y según la dimensión longitudinal de los pilares (D = 8,5 m; véase la figura 7), el dominio se extiende 10D aguas arriba y 20D aguas abajo. Se ha utilizado el método de mallado estructurado (cartesiano) y el software Flow3D para resolver este problema. Para una cuadrícula correcta, el dominio se debe dividir en diferentes secciones.

Esta división se basa en lugares con fuertes pendientes. Usando la creación de una nueva superficie, el dominio se puede dividir en varias secciones para crear una malla regular con las dimensiones correctas y apropiadas, se puede especificar el número de celdas en cada superficie.

Esto aumenta el volumen final de las células. Por esta razón, hemos dividido este dominio en tres niveles: Grueso, medio y fino. Los resultados de los estudios de independencia de la red se muestran en la figura 6. Para comprobar los resultados calculados, primero debemos asegurarnos de que la corriente de entrada sea la correcta. Para hacer esto, el caudal de entrada se mide en el dominio de la solución y se compara con el valor base. Las dimensiones del dominio de la solución se especifican en la figura 7. Esta figura también contribuye al reconocimiento de los pilares del puente y su denominación de superficies.

Como se muestra en la Fig. 8, el caudal del río se encuentra dentro del intervalo admisible durante el 90% del tiempo de simulación y el caudal de entrada se ha simulado correctamente. Además, en la Fig. 9, la velocidad media del río se calcula en función del caudal y del área de la sección transversal del río.

Para extraer la cantidad de presión aplicada a los diferentes lados de las columnas, hemos seleccionado el intervalo de tiempo de simulación de 10 a 25 segundos (tiempo de estabilización de descarga en la cantidad de 1800 metros cúbicos por segundo). Los resultados calculados para cada lado se muestran en la Fig. 10 y 11. Los contornos de velocidad también se muestran en las Figuras 12 y 13. Estos contornos se ajustan en función de la velocidad del fluido en un momento dado.

Debido a las dimensiones del dominio de la solución y al caudal del río, el flujo de agua llega a los pilares del puente en el décimo segundo y la presión inicial del flujo del río afecta las superficies de los pilares del puente. Esta presión inicial decrece con el tiempo y se estabiliza en un rango determinado para cada lado según el área y el porcentaje de interacción con el flujo. Para los cálculos de interacción fluido-estructura (FSI), se puede usar la presión crítica calculada en el momento en que la corriente golpea los pilares.

Los efectos de las condiciones meteorológicas extremas, incluido el viento dinámico y el flujo de agua, se investigaron numéricamente para el puente de Kalix. Se definieron tres escenarios para las simulaciones dinámicas de viento, incluido el clima con mucho viento, el clima extremadamente frío y el valor de diseño para un período de retorno de 3.000 años. Aprovechando las simulaciones CFD, se determinaron las presiones del viento en pasos de 60 tiempos (30 segundos) utilizando el modelo de turbulencia transitoria DDES.

Los resultados indican diferencias significativas entre los escenarios, lo que implica la importancia de los datos de entrada, especialmente el diagrama de velocidades del viento. Se observó que el valor de diseño para el período de devolución de 3000 años tiene un impacto mucho mayor que los otros escenarios. Además, se mostró la importancia de considerar el rango más alto de presión del viento en la superficie a través de los pasos de tiempo para evaluar el comportamiento estructural del puente en la condición más crítica.

Además, se consideró el caudal máximo del río para una simulación transitoria según las condiciones meteorológicas registradas, y los pilares del puente se sometieron al caudal máximo del río durante 30 segundos. Por lo tanto, además de las condiciones físicas del flujo del río y cómo cambia la dirección del flujo aguas abajo, se cuantificaron las presiones máximas del agua en el momento en que el flujo golpea los pilares.

En el trabajo futuro, el rendimiento estructural del puente de Kalix será evaluado por imposición de la carga del viento, la presión del agua y la carga del tráfico, creando así un gemelo digital estructural que refleja la verdadera respuesta de la estructura.

6. Reconocimiento

Los autores agradecen enormemente el apoyo de Dlubal Software por proporcionar la licencia de RWIND Simulation, así como de Flow Sciences Inc. por proporcionar la licencia de FLOW-3D.

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번역된 기고 제목: 해류의 영향에 따른 어뢰 앵커 설치의 유체 역학 특성에 대한 수치 분석

Translated title of the contribution: NUMERICAL ANALYSIS OF THE HYDRODYNAMICS CHARACTERISTICS OF TORPEDO ANCHOR INSTALLATION UNDER THE INFLUENCE OF OCEAN CURRENTS

The gravity-installed anchor (GIA) is a type of the anchor foundation that is installed by penetrating the seabed using the weight of the anchor body. It has the advantages of high installation efficiency, low cost, and no requirement of additional installation facilities. The GIA type used in this study is the torpedo anchor, which has been ap-plied in practical cases widely. The purpose of this study is to investigate the numerical analysis of the anchor trans-porting during the installation of the torpedo anchor under the action of ocean currents. Therefore, this article con-siders external environmental conditions and the different forms of torpedo anchors by using computational fluid dynamics (CFD) software, FLOW-3D, to simulate the fluid-solid interaction effect on the torpedo anchor. The falling time, impact velocity, displaced angle, and horizontal displacement of the torpedo anchor were observed at an installation height (i.e., the distance between the seabed and the anchor release height) of 85 meters. The obtained results show that when the current velocity is greater, the torpedo anchor will have a larger displaced angle, which will affect the impact velocity of the anchor on the seabed and may cause insufficient penetration depth, leading to installation failure.

중력설치형 앵커(GIA)는 앵커 본체의 무게를 이용하여 해저를 관통하여 설치하는 앵커 기초의 일종이다. 설치 효율성이 높고, 비용이 저렴하며, 추가 설치 시설이 필요하지 않다는 장점이 있습니다. 본 연구에서 사용된 GIA 유형은 어뢰앵커로 실제 사례에 널리 적용되어 왔다.

본 연구의 목적은 해류의 작용에 따라 어뢰앵커 설치 시 앵커 이송에 대한 수치해석을 연구하는 것이다. 따라서 이 기사에서는 어뢰 앵커에 대한 유체-고체 상호 작용 효과를 시뮬레이션하기 위해 전산유체역학(CFD) 소프트웨어인 FLOW-3D를 사용하여 외부 환경 조건과 다양한 형태의 어뢰 앵커를 고려합니다.

어뢰앵커의 낙하시간, 충격속도, 변위각, 수평변위 등은 설치높이(즉, 해저와 앵커 해제 높이 사이의 거리) 85m에서 관찰되었다. 얻은 결과는 현재 속도가 더 높을 때 어뢰 앵커의 변위 각도가 더 커져 해저에 대한 앵커의 충격 속도에 영향을 미치고 침투 깊이가 부족하여 설치 실패로 이어질 수 있음을 보여줍니다.

프로필 오목부가 탁도 퇴적물에 미치는 영향: 전 세계 대륙 경계에 대한 해저 협곡의 통찰력

Kaiqi Yu ^{a}, Elda Miramontes ^{bc}, Matthieu J.B. Cartigny ^{d}, Yuping Yang ^{a}, Jingping Xu ^{a} ^{a}Department of Ocean Science and Engineering, Southern University of Science and Technology, 1088 Xueyuan Rd., Shenzhen 518055, Guangdong, China ^{b}MARUM-Center for Marine Environmental Sciences, University of Bremen, Bremen, Germany^{c} Faculty of Geosciences, University of Bremen, Bremen, Germany ^{d}Department of Geography, Durham University, South Road, Durham DH1 3LE, UK

Received 10 August 2023, Revised 13 March 2024, Accepted 13 March 2024, Available online 17 March 2024, Version of Record 20 March 2024.

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•The impact of submarine canyon concavity on turbidite deposition was assessed.

•Distribution of turbidite deposits varies with changes in canyon concavity.

•Three distinct deposition patterns were identified.

•The recognized deposition patterns align well with the observed turbidite deposits.

Abstract

Submarine canyons are primary conduits for turbidity currents transporting terrestrial sediments, nutrients, pollutants and organic carbon to the deep sea. The concavity in the longitudinal profile of these canyons (i.e. the downstream flattening rate along the profiles) influences the transport processes and results in variations in turbidite thickness, impacting the transfer and burial of particles. To better understand the controlling mechanisms of canyon concavity on the distribution of turbidite deposits, here we investigate the variation in sediment accumulation as a function of canyon concavity of 20 different modern submarine canyons, distributed on global continental margins. In order to effectively assess the isolated impact of the concavity of 20 different canyons, a series of two-dimensional, depth-resolved numerical simulations are conducted. Simulation results show that the highly concave profile (e.g. Surveyor and Horizon) tends to concentrate the turbidite deposits mainly at the slope break, while nearly straight profiles (e.g. Amazon and Congo) result in deposition focused at the canyon head. Moderately concave profiles with a smoother canyon floor (e.g. Norfolk-Washington and Mukluk) effectively facilitate the downstream transport of suspended sediments in turbidity currents. Furthermore, smooth and steep upper reaches of canyons commonly contribute to sediment bypass (i.e. Mukluk and Chirikof), while low slope angles lead to deposition at upper reaches (i.e. Bounty and Valencia). At lower reaches, the distribution of turbidite deposits is consistent with the occurrence of hydraulic jumps. Under the influence of different canyon concavities, three types of deposition patterns are inferred in this study, and verified by comparison with observed turbidite deposits on the modern or paleo-canyon floor. This study demonstrates a potential difference in sediment transport efficiency of submarine canyons with different concavities, which has potential consequences for sediment and organic carbon transport through submarine canyons.

Introduction

Submarine canyons are pivotal links in source-to-sink systems on continental margins (Sømme et al., 2009; Nyberg et al., 2018; Pope et al., 2022a, Pope et al., 2022b) that provide efficient pathways for moving prodigious volumes of terrestrial materials to the abyssal basin (Spychala et al., 2020; Heijnen et al., 2022). When turbidity currents, the main force that transports the above mentioned sediments (Xu et al., 2004; Xu, 2010; Talling et al., 2013; Stevenson et al., 2015), slow down after entering a flatter and/or wider stretch of the canyon downstream, the laden sediments settle, often rapidly, to form a deposit called turbidite that is known for organic carbon burial, hydrocarbon reserves and the accumulation of microplastics (Galy et al., 2007; Pohl et al., 2020a; Pope et al., 2022b; Pierdomenico et al., 2023). A set of flume experiments by Pohl et al. (2020b) revealed that the variation of bed slope plays a dominant role in controlling the sizes and locations of the deposit: a) a more gently dipping upper slope leads to upstream migration of upslope pinch-out; b) the increase of lower slope results in a decrease of the deposit thickness (Fig. 1a).

From upper continental slopes to deepwater basins, turbidity currents are commonly confined by submarine canyons that facilitate the longer distance transport of sediments (Eggenhuisen et al., 2022; Pope et al., 2022a; Wahab et al., 2022, Li et al., 2023a). The concavity, defined here as the downstream flattening rate of profiles (Covault et al., 2011; Chen et al., 2019; Seybold et al., 2021; Soutter et al., 2021a), of the longitudinal bed profile of the submarine canyons is therefore a key factor that determines hydrodynamic processes of turbidity currents, including the accumulation of sediments along the canyon thalweg (Covault et al., 2014; de Leeuw et al., 2016; Heerema et al., 2022; Heijnen et al., 2022). Due to the comprehensive impacts of sediment supply, grain size, climate change, regional tectonics, associated river and self-incision, the concavity of submarine canyons on global continental margins varies greatly (Parker et al., 1986; Harris and Whiteway, 2011; Casalbore et al., 2018; Nyberg et al., 2018; Soutter et al., 2021a, Li et al., 2023b), which is much more complex than the two constant slope setup of Pohl et al. (2020b)’s flume experiment (Fig. 1a). This raises the question of how the more complex concavity influences the dynamics of turbidity currents and the resultant distribution of turbidite deposits. For instance, the longitudinal profile concavity can also be increased by steepening the upper slope and/or gentling the lower slope of canyons (Fig. 1b). Parameters, known as significant factors influencing flow dynamics, include dip angle (Pohl et al., 2019), bed roughness (Baghalian and Ghodsian, 2020), obstacle presence (Howlett et al., 2019), and confinement conditions (Soutter et al., 2021b). However, the role of channel concavity in determining the downstream evolution of flow dynamics remains poorly understood (Covault et al., 2011; Georgiopoulou and Cartwright, 2013), and it is still unclear whether changes in concavity can result in different locations of pinch-out points and variations in turbidite deposit thicknesses (Pohl et al., 2020b).

In this study, we hypothesize that a more concave profile resulting from a steeper upper slope and a gentler lower slope may lead to a downstream migration of the upslope pinch-out and an increase of deposit thickness (Fig. 1b). This hypothesis is tested in 20 modern submarine canyons (shown in Fig. 2) whose longitudinal profiles are extracted from the GEBCO_2022 grid. Due to the lack of data describing the turbidite thickness trends in these canyons, we used a numerical model (FLOW-3D® software) to simulate the depositional process. The simulation results allow us to address at least two questions: (1) How does the concavity affect the distribution and thickness of turbidite deposits along the canyon thalwegs? (2) What is the impact of canyon concavity on the dynamics of the turbidity currents? Such answers on a global scale are undoubtedly helpful in understanding not only the sediment transport processes but also the efficient transfer and burial of organic carbon along global continental margins.

Section snippets

Submarine canyons used in this study

The longitudinal profiles of 20 modern submarine canyons are obtained using Global Mapper® from a public domain database GEBCO_2022 (doi:https://doi.org/10.5285/e0f0bb80-ab44-2739-e053-6c86abc0289c). The GEBCO_2022 grid provides elevation data, in meters, on a 15 arc-second interval grid. The 20 selected submarine canyons, which span the typical distance covered by turbidity currents, have been chosen from a diverse range of submarine canyon and channel systems that extend at least 250 km

Concavity of longitudinal canyon profiles

The NCI and α values of all 20 canyon profiles utilized in this study are plotted in Fig. 4, indicating the majority of these submarine canyons typically exhibit a concave profile, characterized by a negative NCI, except for the Amazon. In most of the profiles, the NCI is lower than −0.08, with the most concave point (indicated by the minimum ratio α) located closer to the canyon head than to the profile end, and their upper reaches are steeper than lower reaches, typically observed as the

Validation of the hypothesis

As previously mentioned in this paper, one of the primary objectives of this study is to evaluate the hypothesis inferred from the flume tank experiment of Pohl et al. (2020b): whether a more concave canyon profile can exert a comparable influence on turbidite deposits as the steepness of the lower and upper slopes in a slope-break system (Fig. 1). Shown as the modeling results, the deposition pattern of this study is more ‘irregular’ compared with the flume tank experiment (Pohl et al., 2020b

Conclusion

Based on global bathymetry, this study simulates the depositional behavior of turbidity currents flowing through the 20 different submarine canyons on the margins of open ocean and marginal sea. Influenced by the different concavities, the resulted deposition patterns are characterized by a variable distribution of turbidite deposits.

1)The simulation results demonstrate that the accumulation of turbidite deposits is primarily observed in downstream regions near the slope break for highly concave

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgements

This study is supported by the Shenzhen Natural Science Foundation (JCYJ20210324105211031). Matthieu J. B. Cartigny was supported by Royal Society Research Fellowship (DHF/R1/180166). We thank the Chief Editor Zhongyuan Chen, the associate editor and two reviewers for their constructive comments that helped us improve our manuscript.

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Alireza Khoshkonesh^{1}, Blaise Nsom^{2}, Saeid Okhravi^{3}*, Fariba Ahmadi Dehrashid^{4}, Payam Heidarian^{5}, Silvia DiFrancesco^{6} ^{1 }Department of Geography, School of Social Sciences, History, and Philosophy, Birkbeck University of London, London, UK. ^{2} Université de Bretagne Occidentale. IRDL/UBO UMR CNRS 6027. Rue de Kergoat, 29285 Brest, France. ^{3} Institute of Hydrology, Slovak Academy of Sciences, Dúbravská cesta 9, 84104, Bratislava, Slovak Republic. ^{4}Department of Water Science and Engineering, Faculty of Agriculture, Bu-Ali Sina University, 65178-38695, Hamedan, Iran. ^{5 }Department of Civil, Environmental, Architectural Engineering and Mathematics, University of Brescia, 25123 Brescia, Italy.^{ } ^{6}Niccol`o Cusano University, via Don C. Gnocchi 3, 00166 Rome, Italy. * Corresponding author. Tel.: +421-944624921. E-mail: saeid.okhravi@savba.sk

Abstract

This study aimed to comprehensively investigate the influence of substrate level difference and material composition on dam break wave evolution over two different erodible beds. Utilizing the Volume of Fluid (VOF) method, we tracked free surface advection and reproduced wave evolution using experimental data from the literature. For model validation, a comprehensive sensitivity analysis encompassed mesh resolution, turbulence simulation methods, and bed load transport equations. The implementation of Large Eddy Simulation (LES), non-equilibrium sediment flux, and van Rijn’s (1984) bed load formula yielded higher accuracy compared to alternative approaches. The findings emphasize the significant effect of substrate level difference and material composition on dam break morphodynamic characteristics. Decreasing substrate level disparity led to reduced flow velocity, wavefront progression, free surface height, substrate erosion, and other pertinent parameters. Initial air entrapment proved substantial at the wavefront, illustrating pronounced air-water interaction along the bottom interface. The Shields parameter experienced a one-third reduction as substrate level difference quadrupled, with the highest near-bed concentration observed at the wavefront. This research provides fresh insights into the complex interplay of factors governing dam break wave propagation and morphological changes, advancing our comprehension of this intricate phenomenon.

이 연구는 두 개의 서로 다른 침식층에 대한 댐 파괴파 진화에 대한 기질 수준 차이와 재료 구성의 영향을 종합적으로 조사하는 것을 목표로 했습니다. VOF(유체량) 방법을 활용하여 자유 표면 이류를 추적하고 문헌의 실험 데이터를 사용하여 파동 진화를 재현했습니다.

모델 검증을 위해 메쉬 해상도, 난류 시뮬레이션 방법 및 침대 하중 전달 방정식을 포함하는 포괄적인 민감도 분석을 수행했습니다. LES(Large Eddy Simulation), 비평형 퇴적물 플럭스 및 van Rijn(1984)의 하상 부하 공식의 구현은 대체 접근 방식에 비해 더 높은 정확도를 산출했습니다.

연구 결과는 댐 붕괴 형태역학적 특성에 대한 기질 수준 차이와 재료 구성의 중요한 영향을 강조합니다. 기판 수준 차이가 감소하면 유속, 파면 진행, 자유 표면 높이, 기판 침식 및 기타 관련 매개변수가 감소했습니다.

초기 공기 포집은 파면에서 상당한 것으로 입증되었으며, 이는 바닥 경계면을 따라 뚜렷한 공기-물 상호 작용을 보여줍니다. 기판 레벨 차이가 4배로 증가함에 따라 Shields 매개변수는 1/3로 감소했으며, 파면에서 가장 높은 베드 근처 농도가 관찰되었습니다.

이 연구는 댐 파괴파 전파와 형태학적 변화를 지배하는 요인들의 복잡한 상호 작용에 대한 새로운 통찰력을 제공하여 이 복잡한 현상에 대한 이해를 향상시킵니다.

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https://doi.org/10.1016/j.coastaleng.2021.103986 Riaz, K., Aslam, H.M.S., Yaseen, M.W., Ahmad, H.H., Khoshkonesh, A., Noshin, S., 2022. Flood frequency analysis and hydraulic design of bridge at Mashan on river Kunhar. Arch. Hydroengineering Environ. Mech., 69, 1, 1–12. Ritter, A., 1892. Die Fortpflanzung der Wasserwellen. Zeitschrift des Vereines Deutscher Ingenieure, 36, 33, 947–954. (In German.) Smagorinsky, J., 1963. General circulation experiments with the primitive equations: I. The basic experiment. Mon. Weather Rev., 91, 3, 99–164. Soulsby, R.L., 1997. Dynamics of marine sands: a manual for practical applications. Oceanogr. Lit. Rev., 9, 44, 947. Spinewine, B., Capart, H., 2013. Intense bed-load due to a sudden dam-break. J. Fluid Mech., 731, 579–614. Van Rijn, L.C., 1984. Sediment transport, part I: bed load transport. J. Hydraul. Eng., 110, 10, 1431–1456. Vosoughi, F., Rakhshandehroo, G., Nikoo, M.R., Sadegh, M.,

Experimental study and numerical verification of silted-up dam break. J. Hydrol., 590, 125267. https://doi.org/10.1016/j.jhydrol.2020.125267 Wu, W., Wang, S.S., 2008. One-dimensional explicit finite-volume model for sediment transport. J. Hydraul. Res., 46, 1, 87–98. Xu, T., Huai, W., Liu, H., 2023. MPS-based simulation of dam-break wave propagation over wet beds with a sediment layer. Ocean Eng., 281, 115035. https://doi.org/10.1016/j.oceaneng.2023.115035 Yang, S., Yang, W., Qin, S., Li, Q., Yang, B., 2018. Numerical study on characteristics of dam-break wave. Ocean Eng., 159, 358–371. Yao, G.F., 2004. Development of new pressure-velocity solvers in FLOW-3D. Flow Science, Inc., USA.

대규모 홍수 구호 작업에 대한 일반적인 흐름 회로 현상의 영향은 많은 보고서에서 연구되었으며 비교적 자세하게 연구되었습니다. 그러나 유량 변동이 제방 암거 작동에 미치는 악영향에 대해서는 많이 언급되지 않았습니다.

실제 운영에 따르면 에너지 소산 탱크 또는 뒷마당의 국부적 불안정성, 운하 지붕의 부력 또는 붕괴, 하류 또는 제방 본체 일부 등 암거 구조 및 제방 시스템에 영향을 미치는 흐름 회로의 부정적인 영향이 많이 있음을 알 수 있습니다.

홍수기 운영 시 암거 및 제방의 안전성을 확보하기 위해서는 유동현상으로 인한 사업에 미치는 유해영향을 최소화할 필요가 있으며 본 연구에서는 이를 검증하고자 합니다.

제방을 통과하는 암거의 동적 회로 현상은 FLOW-3D 소프트웨어를 사용하여 수학적 모델로 시뮬레이션됩니다. 제방을 통한 암거 작동에 잠재적으로 영향을 미칠 수 있는 동맥 유형이 연구에서 구체적으로 논의됩니다.

동시에 암거와 제방 위치는 이 기사에서 지적한 흐름 회로 현상에 의해 부정적인 영향을 받을 가능성이 더 높습니다. 또한 Phuc Tho 마을의 제방을 가로지르는 암거 게이트 뒤의 회로 현상을 줄이기 위한 구조적, 비구조적 조치도 연구되고 평가됩니다.

이를 토대로 운영하수관로의 구조를 저해하지 않고 회로를 축소할 수 있는 방안을 제안한다.

The flow fluctuation has been studied in quite extensively for large-scale flood control works, however, this issue has been less addressed for culverts through levee. The operational experience has shown that there are many negative impacts of flow dynamics on the culvert structure and levee system such as the uplift instability, the local surface erosion of the stilling basin or the downstream channel, collapsing of part of the levee system, etc. According to the requirement of sluice and levee safety during flood season, the task of reducing fluctuation needs to be performed. The article not only pointed out the types of fluctuation that need to pay attention behind the operation gate, but also specified the locations where the sluice and levee could be destructively affected by the fluctuation. In addition, structural and non-structural countermeasures reducing negative impacts of fluctuation are also mentioned. Research has proposed measures to reduce flow dynamics for operating culverts without interfering with their structure.

Hệ thống giám sát thiên tai Việt Nam (2023). http://vndms.dmc.gov.vn/ (Accessed: 28 February 2023). Viện Thủy Công (2015) Nghiên cứu đánh giá các sự cố đê, cống dưới đê và đề xuất giải pháp xử lý. HyCI. Nguyễn Phương Dung (2017) Thí nghiệm xác định ảnh hưởng của áp lực thủy động tới độ dày bản đáy bể tiêu năng và sân sau ở công trình tháo. TLU. Nguyễn Chiến (2015) Tính toán thủy lực công trình tháo nước. NXB Xây dựng. Nguyễn Ngọc Thắng (2019) Đề cương Đề tài cấp Bộ ‘Nghiên cứu đánh giá nguyên nhân, các biện pháp đã áp dụng và đề xuất giải pháp xử lý sự cố cống dưới đê đảm bảo an toàn chống lũ’. ‘Flow 3D’ (2023). (User’s Manual). Yong Peng (2018) ‘Experimental Optimization of Gate-Opening Modes to Minimize Near-Field Vibrations in Hydropower Stations’, Water, 10(1435). Available at: https://doi.org/doi:10.3390/w10101435. Guibing HUANG (2021) ‘Pressure Fluctuations Characteristics of the Stilling Basin with a Negative Step’, Hydraulic and Civil Engineering Technology VI [Preprint]. Available at: https://doi.org/doi:10.3233/ATDE210196. O. Fecarotta (2016) Experimental results on the physical model of an USBR type II stilling basin. Taylor & Francis Group.

FLOW-3D World Users Conference 2024 에 전 세계 고객을 초대합니다. 이 컨퍼런스는 독일 함부르크의 Steigenberger Hotel Hamburg 에서 2024년 6월 10~12일에 개최됩니다 . 세계에서 가장 유명한 기업 및 기관의 동료 엔지니어, 연구자 및 과학자들과 함께 시뮬레이션 기술을 연마하고, 새로운 모델링 접근 방식을 탐색하고, 최신 소프트웨어 개발에 대해 알아보세요. 컨퍼런스에서는 응용 분야별 트랙, 무료 고급 교육 세션, 고객의 기술 프레젠테이션, Flow Science의 수석 기술 직원이 발표하는 최신 제품 개발 등을 선보일 예정입니다. 이번 컨퍼런스는 Flow Science Deutschland가 공동 주최합니다.

올해 FLOW-3D 세계 사용자 컨퍼런스에 점점 더 많은 참석자가 참여하기를 바랍니다. 우리는 BMW, Hydro-Québec, Mott MacDonald 등의 사용자를 환영하기를 기대합니다.

Alfa Srl, Bocar GmbH, Böllinger-Group / Koncast gmbH, Brembo Spa, Cranfield University, DIETECH INDIA PRIVATE LIMITED, Fichtner Water + Transportation, Gazi University, IIT (ISM) Dhanbad, IITCA, Istanbul Technical University, KS HUAYU AluTech GmbH, MIT , 오레곤 주립 대학교, Università degli studi della Basilicata, VAW, ETH Zürich.

Solute segregation significantly affects material properties and is a critical issue in the laser powder-bed fusion (LPBF) additive manufacturing (AM) of Ni-based superalloys. To the best of our knowledge, this is the first study to demonstrate a computational thermal-fluid dynamics (CtFD) simulation coupled multi-phase-field (MPF) simulation with a multicomponent-composition model of Ni-based superalloy to predict solute segregation under solidification conditions in LPBF. The MPF simulation of the Hastelloy-X superalloy reproduced the experimentally observed submicron-sized cell structure. Significant solute segregations were formed within interdendritic regions during solidification at high cooling rates of up to 10^{8 }K s^{-1}, a characteristic feature of LPBF. Solute segregation caused a decrease in the solidus temperature (T_{S}), with a reduction of up to 30.4 K, which increases the risk of liquation cracks during LPBF. In addition, the segregation triggers the formation of carbide phases, which increases the susceptibility to ductility dip cracking. Conversely, we found that the decrease in T_{S} is suppressed at the melt-pool boundary regions, where re-remelting occurs during the stacking of the layer above. Controlling the re-remelting behavior is deemed to be crucial for designing crack-free alloys. Thus, we demonstrated that solute segregation at the various interfacial regions of Ni-based multicomponent alloys can be predicted by the conventional MPF simulation. The design of crack-free Ni-based superalloys can be expedited by MPF simulations of a broad range of element combinations and their concentrations in multicomponent Ni-based superalloys.

Additive manufacturing (AM) technologies have attracted considerable attention as they allow us to easily build three-dimensional (3D) parts with complex geometries. Among the wide range of available AM techniques, laser powder-bed fusion (LPBF) has emerged as a preferred technique for metal AM [1], [2], [3], [4], [5]. In LPBF, metal products are built layer-by-layer by scanning laser, which fuse metal powder particles into bulk solids.

Significant attempts have been made to integrate LPBF techniques within the aerospace industry, with a particular focus on weldable Ni-based superalloys, such as IN718 [6], [7], [8], IN625 [9], [10], and Hastelloy-X (HX) [11], [12], [13], [14]. Non-weldable alloys, such as IN738LC [15], [16] and CMSX-4 [1], [17] are also suitable for their sufficient creep resistance under higher temperature conditions. However, non-weldable alloys are difficult to build using LPBF because of their susceptibility to cracking during the process. In general, a macro solute-segregation during solidification is suppressed by the rapid cooling conditions (up to 10^{8} K s^{-1}) unique to the LPBF process [18]. However, the solute segregation still occurs in the interdendritic regions that are smaller than the micrometer scale [5], [19], [20], [21]; these regions are suggested to be related to the hot cracks in LPBF-fabricated parts. Therefore, an understanding of solute segregation is essential for the fabrication of reliable LPBF-fabricated parts while avoiding cracks.

The multiphase-field (MPF) method has gained popularity for modeling the microstructure evolution and solute segregation under rapid cooling conditions [5], [20], [21], [22], [23], [24], [25], [26], [27], [28]. Moreover, quantifiable predictions have been achieved by combining the MPF method with temperature distribution analysis methods such as the finite-element method (FEM) [20] and computational thermal-fluid dynamics (CtFD) simulations [28]. These aforementioned studies have used binary-approximated multicomponent systems, such as Ni–Nb binary alloys, to simulate IN718 alloys. While MPF simulations using binary alloy systems can effectively reproduce microstructure formations and segregation behaviors, the binary approximation might be affected by the chemical interactions between the removed solute elements in the target multicomponent alloy. The limit of absolute stability predicted by the Mullins-Sekerka theory [29] is also crucial because the limit velocity is close to the solidification rate in the LPBF process and is different in multicomponent and binary-approximated systems. The difference between the solidus and liquidus temperatures, ΔT_{0}, directly determines the absolute stability according to the Mullins-Sekerka theory. For example, the ΔT_{0} values of IN718 and its binary-approximated Ni–5 wt.%Nb alloy are 134 K [28] and 71 K [30], respectively. The solidification rate compared to the limit of absolute stability, i.e., the relative non-equilibrium of solidification, changes by simplification of the system. It is therefore important to use the composition of the actual multicomponent system in such simulations. However, to the best of our knowledge, there is no MPF simulation using a multicomponent model coupled with a temperature analysis simulation to predict solute segregation in a Ni-based superalloy.

In this study, we demonstrate that the conventional MPF model can reproduce experimentally observed dendritic structures by performing a phase-field simulation using the temperature distribution obtained by a CtFD simulation of a multicomponent Ni-based alloy (conventional solid-solution hardening-type HX). The MPF simulation revealed that the segregation behavior of solute elements largely depends on the regions of the melt pool, such as the cell boundary, the interior of the melt-pool boundary, and heat-affected regions. The sensitivities of the various interfaces to liquation and solidification cracks are compared based on the predicted concentration distributions. Moreover, the feasibility of using the conventional MPF model for LPBF is discussed in terms of the absolute stability limit.

2. Methods

2.1. Laser-beam irradiation experiments

Rolled and recrystallized HX ingots with dimensions of 20 × 50 × 10 mm were used as the specimens for laser-irradiation experiments. The specimens were irradiated with a laser beam scanned along straight lines of 10 mm in length using a laser AM machine (EOS 290 M, EOS) equipped with a 400 W Yb-fiber laser. Irradiation was performed with a beam power of P = 300 W and a scanning speed of V = 600 mm s^{-1}, which are the conditions generally used in the LPBF fabrication of Ni-based superalloy [8]. The corresponding line energy was 0.5 J mm^{-1}. The samples were cut perpendicular to the beam-scanning direction for cross-sectional observation using a field-emission scanning electron microscope (FE-SEM, JEOL JSM 6500). Crystal orientation analysis was performed by electron backscatter diffraction (EBSD). The sizes of each crystal grain and their aspect ratios were evaluated by analyzing the EBSD data.

2.2. CtFD simulation

CtFD simulations of the laser-beam irradiation of HX were performed using a 3D thermo-fluid analysis software (Flow Science FLOW-3D® with Flow-3D Weld module). A Gaussian heat source model was used, in which the irradiation intensity distribution of the beam is regarded as a symmetrical Gaussian distribution over the entire beam. The distribution of the beam irradiation intensity is expressed by the following equation.(1)q̇=2ηPπR2exp−2r2R2.

Here, P is the power, R is the effective beam radius, r is the actual beam radius, and η is the beam absorption rate of the substrate. To improve the accuracy of the model, η was calculated by assuming multiple reflections using the Fresnel equation:(2)�=1−121+1−�cos�21+1+�cos�2+�2−2�cos�+2cos2��2+2�cos�+2cos2�.

ε is the Fresnel coefficient and θ is the incident angle of the laser. A local laser melt causes the vaporization of the material and results in a high vapor pressure. This vapor pressure acts as a recoil pressure on the surface, pushing the weld pool down. The recoil pressure is reproduced using the following equation.(3)precoil=Ap0exp∆HLVRTV1−TVT.

Here, p_{0} is the atmospheric pressure, ∆H_{LV} is the latent heat of vaporization, R is the gas constant, and T_{V} is the boiling point at the saturated vapor pressure. A is a ratio coefficient that is generally assumed to be 0.54, indicating that the recoil pressure due to evaporation is 54% of the vapor pressure at equilibrium on the liquid surface.

Table 1 shows the parameters used in the simulations. Most parameters were evaluated using an alloy physical property calculation software (Sente software JMatPro v11). The values in a previously published study [31] were used for the emissivity and the Stefan–Boltzmann constant, and the values for pure Ni [32] were used for the heat of vaporization and vaporization temperatures. The Fresnel coefficient, which determines the beam absorption efficiency, was used as a fitting parameter to reproduce the morphology of the experimentally observed melt region, and a Fresnel coefficient of 0.12 was used in this study.

The dimensions of the computational domain of the numerical model were 4.0 mm in the beam-scanning direction, 0.4 mm in width, and 0.3 mm in height. A uniform mesh size of 10 μm was applied throughout the computational domain. The boundary condition of continuity was applied to all boundaries except for the top surface. The temperature was initially set to 300 K. P and V were set to their experimental values, i.e., 300 W and 600 mm s^{-1}, respectively. Solidification conditions based on the temperature gradient, G, the solidification rate, R, and the cooling rate were evaluated, and the obtained temperature distribution was used in the MPF simulations.

2.3. MPF simulation

Two-dimensional MPF simulations weakly coupled with the CtFD simulation were performed using the Microstructure Evolution Simulation Software (MICRESS) [33], [34], [35], [36], [37] with the TQ-Interface for Thermo-Calc [38]. A simplified HX alloy composition of Ni-21.4Cr-17.6Fe-0.46Mn-8.80Mo-0.39Si-0.50W-1.10Co-0.08 C (mass %) was used in this study. The Gibbs free energy and diffusion coefficient of the system were calculated using the TCNI9 thermodynamic database [39] and the MOBNi5 mobility database [40]. Τhe equilibrium phase diagram calculated using Thermo-Calc indicates that the face-centered cubic (FCC) and σ phases appear as the equilibrium solid phases [19]. However, according to the time-temperature-transformation (TTT) diagram [41], the phases are formed after the sample is maintained for tens of hours in a temperature range of 1073 to 1173 K. Therefore, only the liquid and FCC phases were assumed to appear in the MPF simulations. The simulation domain was 5 × 100 μm, and the grid size Δx and interface width were set to 0.025 and 0.1 µm, respectively. The interfacial mobility between the solid and liquid phases was set to 1.0 × 10^{-8} m^{4} J^{-1} s^{-1}. Initially, one crystalline nucleus with a [100] crystal orientation was placed at the left bottom of the simulation domain, with the liquid phase occupying the remainder of the domain. The model was solidified under the temperature field distribution obtained by the CtFD simulation. The concentration distribution and crystal orientation of the solidified model were examined. The primary dendrite arm space (PDAS) was compared to the experimental PDAS measured by the cross-sectional SEM observation.

In an actual LPBF process, solidified layers are remelted and resolidified during the stacking of the one layer above, thereby greatly affecting solute element distributions in those regions. Therefore, remelting and resolidification simulations were performed to examine the effect of remelting on solute segregation. The solidified model was remelted and resolidified by applying a time-dependent temperature field shifted by 60 μm in the height direction, assuming reheating during the stacking of the upper layer (i.e., the upper 40 μm region of the simulation box was remelted and resolidified). The changes in the composition distribution and formed microstructure were investigated.

3. Results

3.1. Experimental observation of melt pool

Fig. 1 shows a cross-sectional optical microscopy image and corresponding inverse pole figure (IPF) orientation maps obtained from the laser-melted region of HX. The dashed line indicates the fusion line. A deep melted region was formed by keyhole-mode melting due to the vaporization of the metal and resultant recoil pressure. Epitaxial growth from the unmelted region was observed. Columnar crystal grains with an average diameter of 5.46 ± 0.32 μm and an aspect ratio of 3.61 ± 0.13 appeared at the melt regions (Figs. 1b–1d). In addition, crystal grains growing in the z direction could be observed in the lower center.

Fig. 2a shows a cross-sectional backscattering electron image (BEI) obtained from the laser-melted region indicated by the black square in Fig. 1a. The bright particles with a diameter of approximately 2 μm observed outside the melt pool. It is well known that M_{6}C, M_{23}C_{6}, σ, and μ precipitate phases are formed in Hastelloy-X [41]. These precipitates mainly consisted of Mo, Cr, Fe, and Ni; The μ and M_{6}C phases are rich in Mo, while the σ and M_{23}C_{6} phases are rich in Cr. The SEM energy dispersive X-ray spectroscopy analysis suggested that the bright particles are the stable precipitates as shown in Fig. S2 and Table S1. Conversely, there are no carbides in the melt pool. This suggests that the cooling rate is extremely high during LPBF, which prevents the formation of a stable carbide during solidification. Figs. 2b–2f show magnified BEI images at different height positions indicated in Fig. 2a. Bright regions are observed between the cells, which become fragmentary at the center of the melt pool, as indicated by the yellow arrow heads in Figs. 2e and 2f.

3.2. CtFD simulation

Figs. 3a–3c show snapshots of the CtFD simulation of HX at 2.72 ms, with the temperature indicated in color. A melt pool with an elongated teardrop shape formed and keyhole-mode melting was observed at the front of the melt region. The cooling rate, temperature gradient (G), and solidification rate (R) were evaluated from the temporal change in the temperature distribution of the CtFD simulation results. The z-position of the solid/liquid interface during the melting and solidification processes is shown in Fig. 3d. The interface goes down rapidly during melting and then rises during solidification. The MPF simulation of the microstructure formation during solidification was performed using the temperature distribution. Moreover, the microstructure formation process during the fabrication of the upper layer was investigated by remelting and resolidifying the solidified layer using the same temperature distribution with a 60 μm upward shift, corresponding to the layer thickness commonly used in the LPBF of Ni-based superalloys.

Figs. 4a–4c show the changes in the cooling rate, temperature gradient, and solidification rate in the center line of the melt pool parallel to the z direction. To output the solidification conditions at the solid/liquid interface in the melt pool, only the data of the mesh where the solid phase ratio was close to 0.5 were plotted. Solidification occurred where the cooling rate was in the range of 2.1 × 10^{5}–1.6 × 10^{6 }K s^{-1}, G was in the range of 3.6 × 10^{5}–1.9 × 10^{7 }K m^{-1}, and R was in the range of 8.2 × 10^{−2}–6.3 × 10^{−1} m s^{-1}. The cooling rate was the highest near the fusion line and decreased as the interface approached the center of the melt region (Fig. 4a). G also exhibited the highest value in the regions near the fusion line and decreased throughout the solid/liquid interface toward the center of the melt pool (Fig. 4b). R had the lowest value near the fusion line and increased as the interface approached the center of the melt region (Fig. 4c).

3.3. MPF simulations coupled with CtFD simulation

MPF simulations of solidification, remelting, and resolidification were performed using the temperature-time distribution obtained by the CtFD simulation. Fig. 5 shows the MPF solidified models colored by phase and Mo concentration. All the computational domains show the FCC phase after the solidification (Fig. 5a). Dendrites grew parallel to the heat flow direction, and solute segregations were observed in the interdendritic regions. At the bottom of the melt pool (Fig. 5d), planar interface growth occurred before the formation of primary dendrites. The bottom of the melt pool is the turning point of the solid/liquid interface from the downward motion in melting to the upward motion in solidification. Thus, the solidification rate at the boundary is zero, and is extremely low immediately above the molt-pool boundary. Here, the lower limit of the solidification rate (R) for dendritic growth can be represented by the constitutional supercooling criterion [29], V_{cs} = (G × D_{L}) / ΔT, and planar interface growth occurs at R < V_{cs}. D_{L} and ΔT denote the diffusion coefficient in the liquid and the equilibrium freezing range, respectively. The results suggest that planar interface growth occurs at the bottom of the melt pool, resulting in a dark region with a different solute element distribution. Some of the primary dendrites were diminished by competition with other dendrites. In addition, secondary dendrite arms could be seen in the upper regions (Fig. 5c), where solidification occurred at a lower cooling rate. The fragmentation of the solute segregation near the secondary dendrite arms is similar to that observed in the experimental melt pool shown in Figs. 2e and 2f, and the secondary dendrite arms are suggested to have appeared at the center of the melt region. Fig. 6 shows the PDASs measured from the MPF simulation models, compared to the experimental PDASs measured by the cross-sectional SEM observation of the laser-melted regions (Fig. 2). The PDAS obtained by the MPF simulation become larger as the solidification progress. Ghosh et al. [21] evident by the phase-field method that the PDAS decreases as the cooling rate increases under the rapid cooling conditions obtained by the finite element analysis. In this study, the cooling rate was decreased as the interface approached the center of the melt region (Fig. 4a), and the trends in PDAS changes with respect to cooling rate is same as the reported trend [21]. The simulated trends of the PDAS with the position in the melt pool agreed well with the experimental trends. However, all PDASs in the simulation were larger than those observed in the experiment at the same positions. Ode et al. [42] reported that PDAS differences between 2D and 3D MPF simulations can be represented by PDAS_{2D} = 1.12 × PDAS_{3D} owing to differences in the effects of the interfacial energy and diffusivity. We also performed 2D and 3D MPF simulations under the solidification conditions of G = 1.94 × 10^{7 }K m^{-1} and R = 0.82 m s^{-1} (Fig. S1), and found that the PDAS from the 2D MPF simulation was 1.26 times larger than that from the 3D simulation. Therefore, the cell structure obtained by the CtFD simulation coupled with the 2D MPF simulation agreed well with the experimental results over the entire melt pool region considering the dimensional effects.

Fig. 7b1 and 7c1 show the concentration profiles of the solidified model along the growth direction indicated by dashed lines in Fig. 7a. The differences in concentrations from the alloy composition are also shown in Fig. 7b2 and 7c2. Cr, Mo, C, Mn, and W were segregated to the interdendritic regions, while Si, Fe, and Co were depressed. The solute segregation behavior agrees with the experimentally observation [43] and the prediction by the Scheil-Gulliver simulation [19]. Segregation occurred to the highest degree in Mo, while the ratio of segregation to the alloy composition was remarkable in C. The concentration fluctuations correlated with the position in the melt pool and decreased at the center of the melt pool, which was suggested to correspond to the lower cooling rate in this region. Conversely, droplets that appeared between secondary dendrite arms in the upper regions of the simulation domain exhibited a locally high segregation of solute elements, with the same amount of segregation as that at the bottom of the melt pool.

3.4. Remelting and resolidification simulation

The solidified model was subjected to remelting and resolidification conditions by shifting the temperature profile upward by 60 µm to reveal the effect of reheating on the solute segregation behavior. Figs. 8a and 8b shows the simulation domains of the HX model after resolidification, colored by phase and Mo concentration. The magnified MPF models during the resolidification of the regions indicated by rectangles in Figs. 8a and 8b are also shown as Figs. 8c and 8d. Dendrites grew from the bottom of the remelted region, with the segregation of solute elements occurring in the interdendritic regions. The entire domain become the FCC phase after the resolidification, as shown in Fig. 8a. The bottom of the remelted regions exhibited a different microstructure, and Mo was depressed at the remelted regions, rather than the interdendritic regions. The different solute segregation behavior [44] and the microstructure formation [45] at the melt pool boundary is also observed in LPBF manufactured 316 L stainless steel. We found that this microstructure was formed by further remelting during the resolidification process, which is shown in Fig. 9. Here, the solidified HX model was heated, and the interdendritic regions were preferentially melted while concentration fluctuations were maintained (Fig. 9a1 and 9a2). Subsequently, planer interface growth occurs near the melt pool boundary where the solidification rate is almost zero, and the dendrites outside of the boundary are grown epitaxially (Fig. 9b1 and 9b2). However, these remelted again because of the temperature rise (Fig. 9c1 and 9c2, and the temperature-time profile shown in Fig. 9e). The remelted regions then cooled and solidified with the abnormal solute segregations (Fig. 9d1 and 9d2). Then, dendrite grows from amplified fluctuations under the solidification rate larger than the criterion of constitutional supercooling (Fig. 9d1, 9d2, and Fig. 8d). It has been reported [46], [47] that temperature rising owning to latent heat affects microstructure formation: phase-field simulations of a Ni–Al binary alloy suggest that the release of latent heat during solidification increases the average temperature of the system [46] and strongly influences the solidification conditions [47]. In this study, the release of latent heat during solidification is considered in CtFD simulations for calculating the temperature distribution, and the temperature increase is suggested to have also occurred due to the release of latent heat.

Fig. 10b1 and 10c1 show the solute element concentration line profiles of the resolidified model along the growth direction indicated by dashed lines in Fig. 10a. Fig. 10b2 and 10c2 show the corresponding differences in concentration from the alloy composition. The segregation behavior of solute elements at the interdendritic regions (Fig. 10b1 and 10b2) was the same as that in the solidified model (Figs. 7b1 and 7b2). Here, Cr, Mo, C, Mn, and W were segregated to the interdendritic regions, while Si, Fe, and Co were depressed. However, the concentration fluctuations at the interdendritic regions were larger than those in the solidified model. Moreover, the segregation of the outside of the melt pool, i.e., the heat-affected zone, was remarkable throughout remelting and resolidification. Different segregation behaviors were observed in the re-remelted region: Mo, Si, Mn, and W were segregated, while Ni, Fe, and Co were depressed. These solute segregations caused by remelting are expected to heavily influence the crack behavior.

4. Discussion

4.1. Effect of segregation of solute elements on liquation cracking susceptibility

Strong solute segregation was observed between the interdendritic regions of the solidified alloy (Fig. 7). In addition, the solute segregation behavior was significantly affected by remelting and resolidification and varied across the alloy. Solute segregation can be categorized by the regions shown in Fig. 11a1–11a4, namely the cell boundary (Fig. 11a1), interior of the melt-pool boundary (Fig. 11a2), re-remelted regions (Fig. 11a3), and heat-affected regions (Fig. 11a4). The concentration profiles of these regions are shown in Fig. 11b1–11b4. Solute segregation was the highest in the cell boundary region. The solute segregation in the heat-affected region was almost the same as that in the cell boundary region, but seemed to have been attenuated by reheating during remelting and resolidification. The interior of the melt-pool boundary region also had the same tendency for solute segregation. However, the amount of Cr segregation was smaller than that of Mo. A decrease in the Cr concentration was also mitigated, and the concentration remained the same as that in the alloy composition. Fig. 11c1–11c4 show the chemical potentials of the solute elements for the FCC phase at 1073 K calculated using the compositions of those interfacial regions. All the interfacial regions showed non-constant chemical potentials for each element along the perpendicular direction, but the fluctuations of the chemical potentials differed by the type of interfaces. In particular, the fluctuation of the chemical potential of C at the cell boundary region was the largest, suggesting it can be relaxed easily by heat treatment. On the other hand, the fluctuations of the other elements in all the regions were small. The solute segregations are most likely to remain after the heat treatment and are supposed to affect the cracking susceptibilities.

The solidus temperatures T_{S}, the difference between the liquidus and solidus temperatures (i.e., the brittle temperature range (BTR)), and the fractions of the equilibrium precipitate phases at 1073 K of the interfacial regions were calculated as the liquation, solidification, and ductility dip cracking susceptibilities, respectively. At the cell boundary (Fig. 12a1), interior of the melt-pool boundary (Fig. 12a1), and heat-affected regions (Fig. 12a1), the internal and interfacial regions exhibited higher and lower T_{S} compared to that of the alloy composition, respectively. The lowest T_{s} was obtained with the composition at the cell boundary region, which is the largest solute-segregated region. It has been suggested that strong segregations of solute elements in LPBF lead to liquation cracks [16]. This study also supports this suggestion, and liquation cracks are more likely to occur at the interfacial regions indicated by predicting the solute segregation behavior using the MPF model. Additionally, the BTRs of the cell boundary, interior of the melt-pool boundary, and heat-affected regions were wider at the interdendritic regions, and solidification cracks were also likely to occur in these regions. Moreover, within the solute segregation regions, the fraction of the precipitate phases in these interfacial regions was larger than that calculated using the alloy composition (Fig. 12c1, 12c2, and 12c4). This indicates that ductility dip cracking is also likely to occur at the cell boundary, interior of the melt-pool boundary, and in heat-affected regions. Contrarily, we found that the re-remelted region exhibited a higher T_{S} and smaller BTR even in the interfacial region (Fig. 12a3 and 12b3), where the solute segregation behavior was different from that of the other regions. In addition, the re-remelting region exhibited less precipitation compared with the other segregated regions (Fig. 12c3). The re-remelting caused by the latent heat can attenuate solute segregation, prevent T_{s} from decreasing, decrease the BTR, and decrease the amount of precipitate phases. Alloys with a large amount of latent heat are expected to increase the re-remelting region, thereby decreasing the susceptibility to liquation and ductility dip cracks due to solute element segregation. This can be a guide for designing alloys for the LPBF process. As mentioned in Section 3.4, the microstructure [45] and the solute segregation behavior [44] at the melt pool boundary of LPBF-manufactured 316 L stainless steel are observed, and they are different from that of the interdendritic regions. Experimental observations of the solute segregation behavior in the LPBF-fabricated Ni-based alloys are currently underway.

4.2. Applicability of the conventional MPF simulation to microstructure formation under LPBF

As the solidification growth rate increases, segregation coefficients approach 1, and the fluctuation of the solid/liquid interface is suppressed by the interfacial tension. The interface growth occurs in a flat fashion instead of having a cellular morphology at a velocity above the absolute stability limit, R_{as}, predicted by the Mullins-Sekerka theory [29]: R_{as} = (ΔT_{0}D_{L}) / (k Γ) where ΔT_{0}, D_{L}, k, and Γ are the difference between the liquidus and solidus temperatures, equilibrium segregation coefficient, the diffusivity of liquid, and the Gibbs-Thomson coefficient, respectively.

The R_{as} of HX was calculated using the equation and the thermodynamic parameters obtained by the TCNI9 thermodynamic database [39]. The calculated R_{as} of HX was 3.9 m s^{-1} and is ten times larger than that of the Ni–Nb alloy (approximately 0.4 m s^{-1}) [20]. The HX alloy was solidified under R values in the range of 8.2 × 10^{−2}–6.3 × 10^{−1} m s^{-1}. The theoretically calculated criterion is larger than the evaluated R, and is in agreement with the experiment in which dendritic growth is observed in the melt pool (Fig. 5). In contrast, Karayagiz et al. [20] reported that the R of the Ni–Nb binary alloy under LPBF was as high as approximately 2 m s^{-1}, and planar interface growth was observed to be predominant under the high-growth-rate conditions. These experimentally observed microstructures agree well with the prediction by the Mullins-Sekerka theory about the relationship between the morphology and solidification rates.

In this study, the solidification microstructure formed by the laser-beam irradiation of an HX multicomponent Ni-based superalloy was reproduced by a conventional MPF simulation, in which the system was assumed to be in a quasi-equilibrium condition. Boussinot et al. [24] also suggested that the conventional phase-field model can be applied to simulate the microstructure of an IN718 multicomponent Ni-based superalloy in LPBF. In contrast, Kagayaski et al. [20] suggested that the conventional MPF simulation cannot be applied to the solidification of the Ni-Nb binary alloy system and that the finite interface dissipation model proposed by Steinbach et al. [48], [49] is necessary to simulate the high solidification rates observed in LPBF. The difference in the applicability of the conventional MPF method to HX and Ni–Nb binary alloys is presumed to arise from the differences in the non-equilibrium degree of these systems under the high solidification rates of LPBF. The results suggest that R_{as} can be used as a simple index to apply the conventional MPF model for solidification in LPBF. Solidification becomes a non-equilibrium process as the solidification rate approaches the limit of absolute stability, R_{as}. In this study, the solidification of the HX multicomponent system occurred under a relatively low solidification rate compared to R_{as}, and the microstructure of the conventional MPF model was successfully reproduced in the physical experiment. However, note that the limit of absolute stability predicted by the Mullins-Sekerka theory was originally proposed for solidification in a binary alloy system, and further investigation is required to consider its applicability to multicomponent alloy systems. Moreover, the fast solidification, such as in the LPBF process, causes segregation coefficient approaching a value of 1 [20], [21], [25] corresponds to a diffusion length that is on the order of the atomic interface thickness. When the segregation coefficient approaches 1, solute undercooling disappears; hence, there is no driving force to amplify fluctuations regardless of whether interfacial tension is present. This phenomenon should be further investigated in future studies.

5. Conclusions

We simulated solute segregation in a multicomponent HX alloy under the LPBF process by an MPF simulation using the temperature distributions obtained by a CtFD simulation. We set the parameters of the CtFD simulation to match the melt pool shape formed in the laser-irradiation experiment and found that solidification occurred under high cooling rates of up to 1.6 × 10^{6 }K s^{-1}.

MPF simulations using the temperature distributions from CtFD simulation could reproduce the experimentally observed PDAS and revealed that significant solute segregation occurred at the interdendritic regions. Equilibrium thermodynamic calculations using the alloy compositions of the segregated regions when considering crack sensitivities suggested a decrease in the solidus temperature and an increase in the amount of carbide precipitation, thereby increasing the susceptibility to liquation and ductility dip cracks in these regions. Notably, these changes were suppressed at the melt-pool boundary region, where re-remelting occurred during the stacking of the layer above. This effect can be used to achieve a novel in-process segregation attenuation.

Our study revealed that a conventional MPF simulation weakly coupled with a CtFD simulation can be used to study the solidification of multicomponent alloys in LPBF, contrary to the cases of binary alloys investigated in previous studies. We discussed the applicability of the conventional MPF model to the LPBF process in terms of the limit of absolute stability, R_{as}, and suggested that alloys with a high limit velocity, i.e., multicomponent alloys, can be simulated using the conventional MPF model even under the high solidification velocity conditions of LPBF.

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper

Acknowledgments

This work was partly supported by the Cabinet Office, Government of Japan, Cross-ministerial Strategic Innovation Promotion Program (SIP), “Materials Integration for Revolutionary Design System of Structural Materials,” (funding agency: The Japan Science and Technology Agency), by JSPS KAKENHI Grant Numbers 21H05018 and 21H05193, and by CREST Nanomechanics: Elucidation of macroscale mechanical properties based on understanding nanoscale dynamics for innovative mechanical materials (Grant Number: JPMJCR2194) from the Japan Science and Technology Agency (JST). The authors would like to thank Mr. H. Kawabata and Mr. K. Kimura for their technical support with the sample preparations and laser beam irradiation experiments.

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In order to comprehensively reveal the evolutionary dynamics of the molten pool and the state of motion of the fluid during the high-precision laser powder bed fusion (HP-LPBF) process, this study aims to deeply investigate the specific manifestations of the multiphase flow, solidification phenomena, and heat transfer during the process by means of numerical simulation methods. Numerical simulation models of SS316L single-layer HP-LPBF formation with single and double tracks were constructed using the discrete element method and the computational fluid dynamics method. The effects of various factors such as Marangoni convection, surface tension, vapor recoil, gravity, thermal convection, thermal radiation, and evaporative heat dissipation on the heat and mass transfer in the molten pool have been paid attention to during the model construction process. The results show that the molten pool exhibits a “comet” shape, in which the temperature gradient at the front end of the pool is significantly larger than that at the tail end, with the highest temperature gradient up to 1.69 × 10^{8} K/s. It is also found that the depth of the second track is larger than that of the first one, and the process parameter window has been determined preliminarily. In addition, the application of HP-LPBF technology helps to reduce the surface roughness and minimize the forming size.

Laser powder bed fusion (LPBF) has become a research hotspot in the field of additive manufacturing of metals due to its advantages of high-dimensional accuracy, good surface quality, high density, and high material utilization.^{1,2} With the rapid development of electronics, medical, automotive, biotechnology, energy, communication, and optics, the demand for microfabrication technology is increasing day by day.^{3} High-precision laser powder bed fusion (HP-LPBF) is one of the key manufacturing technologies for tiny parts in the fields of electronics, medical, automotive, biotechnology, energy, communication, and optics because of its process characteristics such as small focal spot diameter, small powder particle size, and thin powder layup layer thickness.^{4–13} Compared with LPBF, HP-LPBF has the significant advantages of smaller focal spot diameter, smaller powder particle size, and thinner layer thickness. These advantages make HP-LPBF perform better in producing micro-fine parts, high surface quality, and parts with excellent mechanical properties.

HP-LPBF is in the exploratory stage, and researchers have already done some exploratory studies on the focal spot diameter, the amount of defocusing, and the powder particle size. In order to explore the influence of changing the laser focal spot diameter on the LPBF process characteristics of the law, Wildman et al.^{14} studied five groups of different focal spot diameter LPBF forming 316L stainless steel (SS316L) processing effect, the smallest focal spot diameter of 26 μm, and the results confirm that changing the focal spot diameter can be achieved to achieve the energy control, so as to control the quality of forming. Subsequently, Mclouth et al.^{15} proposed the laser out-of-focus amount (focal spot diameter) parameter, which characterizes the distance between the forming plane and the laser focal plane. The laser energy density was controlled by varying the defocusing amount while keeping the laser parameters constant. Sample preparation at different focal positions was investigated, and their microstructures were characterized. The results show that the samples at the focal plane have finer microstructure than those away from the focal plane, which is the effect of higher power density and smaller focal spot diameter. In order to explore the influence of changing the powder particle size on the characteristics of the LPBF process, Qian et al.^{16} carried out single-track scanning simulations on powder beds with average powder particle sizes of 70 and 40 μm, respectively, and the results showed that the melt tracks sizes were close to each other under the same process parameters for the two particle-size distributions and that the molten pool of powder beds with small particles was more elongated and the edges of the melt tracks were relatively flat. In order to explore the superiority of HP-LPBF technology, Xu et al.^{17} conducted a comparative analysis of HP-LPBF and conventional LPBF of SS316L. The results showed that the average surface roughness of the top surface after forming by HP-LPBF could reach 3.40 μm. Once again, it was verified that HP-LPBF had higher forming quality than conventional LPBF. On this basis, Wei et al.^{6} comparatively analyzed the effects of different laser focal spot diameters on different powder particle sizes formed by LPBF. The results showed that the smaller the laser focal spot diameter, the fewer the defects on the top and side surfaces. The above research results confirm that reducing the laser focal spot diameter can obtain higher energy density and thus better forming quality.

LPBF involves a variety of complex systems and mechanisms, and the final quality of the part is influenced by a large number of process parameters.^{18–24} Some research results have shown that there are more than 50 factors affecting the quality of the specimen. The influencing factors are mainly categorized into three main groups: (1) laser parameters, (2) powder parameters, and (3) equipment parameters, which interact with each other to determine the final specimen quality. With the continuous development of technologies such as computational materials science and computational fluid dynamics (CFD), the method of studying the influence of different factors on the forming quality of LPBF forming process has been shifted from time-consuming and laborious experimental characterization to the use of numerical simulation methods. As a result, more and more researchers are adopting this approach for their studies. Currently, numerical simulation studies on LPBF are mainly focused on the exploration of molten pool, temperature distribution, and residual stresses.

Finite element simulation based on continuum mechanics and free surface fluid flow modeling based on fluid dynamics are two common approaches to study the behavior of LPBF molten pool.^{25–28} Finite element simulation focuses on the temperature and thermal stress fields, treats the powder bed as a continuum, and determines the molten pool size by plotting the elemental temperature above the melting point. In contrast, fluid dynamics modeling can simulate the 2D or 3D morphology of the metal powder pile and obtain the powder size and distribution by certain algorithms.^{29} The flow in the molten pool is mainly affected by recoil pressure and the Marangoni effect. By simulating the molten pool formation, it is possible to predict defects, molten pool shape, and flow characteristics, as well as the effect of process parameters on the molten pool geometry.^{30–34} In addition, other researchers have been conducted to optimize the laser processing parameters through different simulation methods and experimental data.^{35–46} Crystal growth during solidification is studied to further understand the effect of laser parameters on dendritic morphology and solute segregation.^{47–54} A multi-scale system has been developed to describe the fused deposition process during 3D printing, which is combined with the conductive heat transfer model and the dendritic solidification model.^{55,56}

Relevant scholars have adopted various different methods for simulation, such as sequential coupling theory,^{57} Lagrangian and Eulerian thermal models,^{58} birth–death element method,^{25} and finite element method,^{59} in order to reveal the physical phenomena of the laser melting process and optimize the process parameters. Luo et al.^{60} compared the LPBF temperature field and molten pool under double ellipsoidal and Gaussian heat sources by ANSYS APDL and found that the diffusion of the laser energy in the powder significantly affects the molten pool size and the temperature field.

The thermal stresses obtained from the simulation correlate with the actual cracks,^{61} and local preheating can effectively reduce the residual stresses.^{62} A three-dimensional thermodynamic finite element model investigated the temperature and stress variations during laser-assisted fabrication and found that powder-to-solid conversion increases the temperature gradient, stresses, and warpage.^{63} Other scholars have predicted residual stresses and part deflection for LPBF specimens and investigated the effects of deposition pattern, heat, laser power, and scanning strategy on residual stresses, noting that high-temperature gradients lead to higher residual stresses.^{64–67}

In short, the process of LPBF forming SS316L is extremely complex and usually involves drastic multi-scale physicochemical changes that will only take place on a very small scale. Existing literature employs DEM-based mesoscopic-scale numerical simulations to investigate the effects of process parameters on the molten pool dynamics of LPBF-formed SS316L. However, a few studies have been reported on the key mechanisms of heating and solidification, spatter, and convective behavior of the molten pool of HP-LPBF-formed SS316L with small laser focal spot diameters. In this paper, the geometrical properties of coarse and fine powder particles under three-dimensional conditions were first calculated using DEM. Then, numerical simulation models for single-track and double-track cases in the single-layer HP-LPBF forming SS316L process were developed at mesoscopic scale using the CFD method. The flow genesis of the melt in the single-track and double-track molten pools is discussed, and their 3D morphology and dimensional characteristics are discussed. In addition, the effects of laser process parameters, powder particle size, and laser focal spot diameter on the temperature field, characterization information, and defects in the molten pool are discussed.

II. MODELING

A. 3D powder bed modeling

HP-LPBF is an advanced processing technique for preparing target parts layer by layer stacking, the process of which involves repetitive spreading and melting of powders. In this process, both the powder spreading and the morphology of the powder bed are closely related to the results of the subsequent melting process, while the melted surface also affects the uniform distribution of the next layer of powder. For this reason, this chapter focuses on the modeling of the physical action during the powder spreading process and the theory of DEM to establish the numerical model of the powder bed, so as to lay a solid foundation for the accuracy of volume of fluid (VOF) and CFD.

1. DEM

DEM is a numerical technique for calculating the interaction of a large number of particles, which calculates the forces and motions of the spheres by considering each powder sphere as an independent unit. The motion of the powder particles follows the laws of classical Newtonian mechanics, including translational and rotational,^{38,68–70} which are expressed as follows:����¨=���+∑��ij,

(1)����¨=∑�(�ij×�ij),

(2)

where �� is the mass of unit particle i in kg, ��¨ is the advective acceleration in m/s^{2}, And g is the gravitational acceleration in m/s^{2}. �ij is the force in contact with the neighboring particle � in N. �� is the rotational inertia of the unit particle � in kg · m^{2}. ��¨ is the unit particle � angular acceleration in rad/s^{2}. �ij is the vector pointing from unit particle � to the contact point of neighboring particle �.

Equations (1) and (2) can be used to calculate the velocity and angular velocity variations of powder particles to determine their positions and velocities. A three-dimensional powder bed model of SS316L was developed using DEM. The powder particles are assumed to be perfect spheres, and the substrate and walls are assumed to be rigid. To describe the contact between the powder particles and between the particles and the substrate, a non-slip Hertz–Mindlin nonlinear spring-damping model^{71} was used with the following expression:�hz=��������+��[(�����ij−�eff����)−(�����+�eff����)],

(3)

where �hz is the force calculated using the Hertzian in M. �� and �� are the radius of unit particles � and � in m, respectively. �� is the overlap size of the two powder particles in m. ��, �� are the elastic constants in the normal and tangential directions, respectively. �ij is the unit vector connecting the centerlines of the two powder particles. �eff is the effective mass of the two powder particles in kg. �� and �� are the viscoelastic damping constants in the normal and tangential directions, respectively. �� and �� are the components of the relative velocities of the two powder particles. ��� is the displacement vector between two spherical particles. The schematic diagram of overlapping powder particles is shown in Fig. 1.

Schematic diagram of overlapping powder particles.

Because the particle size of the powder used for HP-LPBF is much smaller than 100 μm, the effect of van der Waals forces must be considered. Therefore, the cohesive force �jkr of the Hertz–Mindlin model was used instead of van der Waals forces,^{72} with the following expression:�jkr=−4��0�*�1.5+4�*3�*�3,

(4)1�*=(1−��2)��+(1−��2)��,

(5)1�*=1��+1��,

(6)

where �* is the equivalent Young’s modulus in GPa; �* is the equivalent particle radius in m; �0 is the surface energy of the powder particles in J/m^{2}; α is the contact radius in m; �� and �� are the Young’s modulus of the unit particles � and �, respectively, in GPa; and �� and �� are the Poisson’s ratio of the unit particles � and �, respectively.

2. Model building

Figure 2 shows a 3D powder bed model generated using DEM with a coarse powder geometry of 1000 × 400 × 30 μm^{3}. The powder layer thickness is 30 μm, and the powder bed porosity is 40%. The average particle size of this spherical powder is 31.7 μm and is normally distributed in the range of 15–53 μm. The geometry of the fine powder was 1000 × 400 × 20 μm^{3}, with a layer thickness of 20 μm, and the powder bed porosity of 40%. The average particle size of this spherical powder is 11.5 μm and is normally distributed in the range of 5–25 μm. After the 3D powder bed model is generated, it needs to be imported into the CFD simulation software for calculation, and the imported geometric model is shown in Fig. 3. This geometric model is mainly composed of three parts: protective gas, powder bed, and substrate. Under the premise of ensuring the accuracy of the calculation, the mesh size is set to 3 μm, and the total number of coarse powder meshes is 1 704 940. The total number of fine powder meshes is 3 982 250.

Geometric modeling of the powder bed computational domain: (a) coarse powder, (b) fine powder.

B. Modeling of fluid mechanics simulation

In order to solve the flow, melting, and solidification problems involved in HP-LPBF molten pool, the study must follow the three governing equations of conservation of mass, conservation of energy, and conservation of momentum.^{73} The VOF method, which is the most widely used in fluid dynamics, is used to solve the molten pool dynamics model.

1. VOF

VOF is a method for tracking the free interface between the gas and liquid phases on the molten pool surface. The core idea of the method is to define a volume fraction function F within each grid, indicating the proportion of the grid space occupied by the material, 0 ≤ F ≤ 1 in Fig. 4. Specifically, when F = 0, the grid is empty and belongs to the gas-phase region; when F = 1, the grid is completely filled with material and belongs to the liquid-phase region; and when 0 < F < 1, the grid contains free surfaces and belongs to the mixed region. The direction normal to the free surface is the direction of the fastest change in the volume fraction F (the direction of the gradient of the volume fraction), and the direction of the gradient of the volume fraction can be calculated from the values of the volume fractions in the neighboring grids.^{74} The equations controlling the VOF are expressed as follows:𝛻����+�⋅(��→)=0,

(7)

where t is the time in s and �→ is the liquid velocity in m/s.

The material parameters of the mixing zone are altered due to the inclusion of both the gas and liquid phases. Therefore, in order to represent the density of the mixing zone, the average density �¯ is used, which is expressed as follows:^{72}�¯=(1−�1)�gas+�1�metal,

(8)

where �1 is the proportion of liquid phase, �gas is the density of protective gas in kg/m^{3}, and �metal is the density of metal in kg/m^{3}.

2. Control equations and boundary conditions

Figure 5 is a schematic diagram of the HP-LPBF melting process. First, the laser light strikes a localized area of the material and rapidly heats up the area. Next, the energy absorbed in the region is diffused through a variety of pathways (heat conduction, heat convection, and surface radiation), and this process triggers complex phase transition phenomena (melting, evaporation, and solidification). In metals undergoing melting, the driving forces include surface tension and the Marangoni effect, recoil due to evaporation, and buoyancy due to gravity and uneven density. The above physical phenomena interact with each other and do not occur independently.

Laser heat sourceThe Gaussian surface heat source model is used as the laser heat source model with the following expression:�=2�0����2exp(−2�12��2),(9)where � is the heat flow density in W/m^{2}, �0 is the absorption rate of SS316L, �� is the radius of the laser focal spot in m, and �1 is the radial distance from the center of the laser focal spot in m. The laser focal spot can be used for a wide range of applications.

Energy absorptionThe formula for calculating the laser absorption �0 of SS316L is as follows:�0=0.365(�0[1+�0(�−20)]/�)0.5,(10)where �0 is the direct current resistivity of SS316L at 20 °C in Ω m, �0 is the resistance temperature coefficient in ppm/°C, � is the temperature in °C, and � is the laser wavelength in m.

Heat transferThe basic principle of heat transfer is conservation of energy, which is expressed as follows:𝛻𝛻𝛻�(��)��+�·(��→�)=�·(�0����)+��,(11)where � is the density of liquid phase SS316L in kg/m^{3}, �� is the specific heat capacity of SS316L in J/(kg K), 𝛻� is the gradient operator, t is the time in s, T is the temperature in K, 𝛻�� is the temperature gradient, �→ is the velocity vector, �0 is the coefficient of thermal conduction of SS316L in W/(m K), and �� is the thermal energy dissipation term in the molten pool.

Molten pool flowThe following three conditions need to be satisfied for the molten pool to flow:

Conservation of mass with the following expression:𝛻�·(��→)=0.(12)

Conservation of momentum (Navier–Stokes equation) with the following expression:𝛻𝛻𝛻𝛻���→��+�(�→·�)�→=�·[−pI+�(��→+(��→)�)]+�,(13)where � is the pressure in Pa exerted on the liquid phase SS316L microelement, � is the unit matrix, � is the fluid viscosity in N s/m^{2}, and � is the volumetric force (gravity, atmospheric pressure, surface tension, vapor recoil, and the Marangoni effect).

Surface tension and the Marangoni effectThe effect of temperature on the surface tension coefficient is considered and set as a linear relationship with the following expression:�=�0−��dT(�−��),(14)where � is the surface tension of the molten pool at temperature T in N/m, �� is the melting temperature of SS316L in K, �0 is the surface tension of the molten pool at temperature �� in Pa, and σdσ/ dT is the surface tension temperature coefficient in N/(m K).In general, surface tension decreases with increasing temperature. A temperature gradient causes a gradient in surface tension that drives the liquid to flow, known as the Marangoni effect.

Metal vapor recoilAt higher input energy densities, the maximum temperature of the molten pool surface reaches the evaporation temperature of the material, and a gasification recoil pressure occurs vertically downward toward the molten pool surface, which will be the dominant driving force for the molten pool flow.^{75} The expression is as follows:��=0.54�� exp ���−���0���,(15)where �� is the gasification recoil pressure in Pa, �� is the ambient pressure in kPa, �� is the latent heat of evaporation in J/kg, �0 is the gas constant in J/(mol K), T is the surface temperature of the molten pool in K, and T_{e} is the evaporation temperature in K.

Solid–liquid–gas phase transitionWhen the laser hits the powder layer, the powder goes through three stages: heating, melting, and solidification. During the solidification phase, mutual transformations between solid, liquid, and gaseous states occur. At this point, the latent heat of phase transition absorbed or released during the phase transition needs to be considered.^{68} The phase transition is represented based on the relationship between energy and temperature with the following expression:�=�����,(�<��),�(��)+�−����−����,(��<�<��)�(��)+(�−��)����,(��<�),,(16)where �� and �� are solid and liquid phase density, respectively, of SS316L in kg/m^{3}. �� and �� unit volume of solid and liquid phase-specific heat capacity, respectively, of SS316L in J/(kg K). �� and ��, respectively, are the solidification temperature and melting temperature of SS316L in K. �� is the latent heat of the phase transition of SS316L melting in J/kg.

3. Assumptions

The CFD model was computed using the commercial software package FLOW-3D.^{76} In order to simplify the calculation and solution process while ensuring the accuracy of the results, the model makes the following assumptions:

It is assumed that the effects of thermal stress and material solid-phase thermal expansion on the calculation results are negligible.

The molten pool flow is assumed to be a Newtonian incompressible laminar flow, while the effects of liquid thermal expansion and density on the results are neglected.

It is assumed that the surface tension can be simplified to an equivalent pressure acting on the free surface of the molten pool, and the effect of chemical composition on the results is negligible.

Neglecting the effect of the gas flow field on the molten pool.

The mass loss due to evaporation of the liquid metal is not considered.

The influence of the plasma effect of the molten metal on the calculation results is neglected.

It is worth noting that the formulation of assumptions requires a trade-off between accuracy and computational efficiency. In the above models, some physical phenomena that have a small effect or high difficulty on the calculation results are simplified or ignored. Such simplifications make numerical simulations more efficient and computationally tractable, while still yielding accurate results.

4. Initial conditions

The preheating temperature of the substrate was set to 393 K, at which time all materials were in the solid state and the flow rate was zero.

5. Material parameters

The material used is SS316L and the relevant parameters required for numerical simulations are shown in Table I.^{46,77,78}

TABLE I.

SS316L-related parameters.

Property

Symbol

Value

Density of solid metal (kg/m^{3})

�metal

7980

Solid phase line temperature (K)

��

1658

Liquid phase line temperature (K)

��

1723

Vaporization temperature (K)

��

3090

Latent heat of melting ( J/kg)

��

2.60×105

Latent heat of evaporation ( J/kg)

��

7.45×106

Surface tension of liquid phase (N /m)

�

1.60

Liquid metal viscosity (kg/m s)

��

6×10−3

Gaseous metal viscosity (kg/m s)

�gas

1.85×10−5

Temperature coefficient of surface tension (N/m K)

��/�T

0.80×10−3

Molar mass ( kg/mol)

M

0.05 593

Emissivity

�

0.26

Laser absorption

�0

0.35

Ambient pressure (kPa)

��

101 325

Ambient temperature (K)

�0

300

Stefan–Boltzmann constant (W/m^{2} K^{4})

�

5.67×10−8

Thermal conductivity of metals ( W/m K)

�

24.55

Density of protective gas (kg/m^{3})

�gas

1.25

Coefficient of thermal expansion (/K)

��

16×10−6

Generalized gas constant ( J/mol K)

R

8.314

III. RESULTS AND DISCUSSION

With the objective of studying in depth the evolutionary patterns of single-track and double-track molten pool development, detailed observations were made for certain specific locations in the model, as shown in Fig. 6. In this figure, P1 and P2 represent the longitudinal tangents to the centers of the two melt tracks in the XZ plane, while L1 is the transverse profile in the YZ plane. The scanning direction is positive and negative along the X axis. Points A and B are the locations of the centers of the molten pool of the first and second melt tracks, respectively (x = 1.995 × 10^{−4}, y = 5 × 10^{−7}, and z = −4.85 × 10^{−5}).

A series of single-track molten pool simulation experiments were carried out in order to investigate the influence law of laser power as well as scanning speed on the HP-LPBF process. Figure 7 demonstrates the evolution of the 3D morphology and temperature field of the single-track molten pool in the time period of 50–500 μs under a laser power of 100 W and a scanning speed of 800 mm/s. The powder bed is in the natural cooling state. When t = 50 μs, the powder is heated by the laser heat and rapidly melts and settles to form the initial molten pool. This process is accompanied by partial melting of the substrate and solidification together with the melted powder. The molten pool rapidly expands with increasing width, depth, length, and temperature, as shown in Fig. 7(a). When t = 150 μs, the molten pool expands more obviously, and the temperature starts to transfer to the surrounding area, forming a heat-affected zone. At this point, the width of the molten pool tends to stabilize, and the temperature in the center of the molten pool has reached its peak and remains largely stable. However, the phenomenon of molten pool spatter was also observed in this process, as shown in Fig. 7(b). As time advances, when t = 300 μs, solidification begins to occur at the tail of the molten pool, and tiny ripples are produced on the solidified surface. This is due to the fact that the melt flows toward the region with large temperature gradient under the influence of Marangoni convection and solidifies together with the melt at the end of the bath. At this point, the temperature gradient at the front of the bath is significantly larger than at the end. While the width of the molten pool was gradually reduced, the shape of the molten pool was gradually changed to a “comet” shape. In addition, a slight depression was observed at the top of the bath because the peak temperature at the surface of the bath reached the evaporation temperature, which resulted in a recoil pressure perpendicular to the surface of the bath downward, creating a depressed region. As the laser focal spot moves and is paired with the Marangoni convection of the melt, these recessed areas will be filled in as shown in Fig. 7(c). It has been shown that the depressed regions are the result of the coupled effect of Marangoni convection, recoil pressure, and surface tension.^{79} By t = 500 μs, the width and height of the molten pool stabilize and show a “comet” shape in Fig. 7(d).

Single-track molten pool process: (a) t = 50 ��, (b) t = 150 ��, (c) t = 300 ��, (d) t = 500 ��.

Figure 8 depicts the velocity vector diagram of the P1 profile in a single-track molten pool, the length of the arrows represents the magnitude of the velocity, and the maximum velocity is about 2.36 m/s. When t = 50 μs, the molten pool takes shape, and the velocities at the two ends of the pool are the largest. The variation of the velocities at the front end is especially more significant in Fig. 8(a). As the time advances to t = 150 μs, the molten pool expands rapidly, in which the velocity at the tail increases and changes more significantly, while the velocity at the front is relatively small. At this stage, the melt moves backward from the center of the molten pool, which in turn expands the molten pool area. The melt at the back end of the molten pool center flows backward along the edge of the molten pool surface and then converges along the edge of the molten pool to the bottom center, rising to form a closed loop. Similarly, a similar closed loop is formed at the front end of the center of the bath, but with a shorter path. However, a large portion of the melt in the center of the closed loop formed at the front end of the bath is in a nearly stationary state. The main cause of this melt flow phenomenon is the effect of temperature gradient and surface tension (the Marangoni effect), as shown in Figs. 8(b) and 8(e). This dynamic behavior of the melt tends to form an “elliptical” pool. At t = 300 μs, the tendency of the above two melt flows to close the loop is more prominent and faster in Fig. 8(c). When t = 500 μs, the velocity vector of the molten pool shows a stable trend, and the closed loop of melt flow also remains stable. With the gradual laser focal spot movement, the melt is gradually solidified at its tail, and finally, a continuous and stable single track is formed in Fig. 8(d).

Vector plot of single-track molten pool velocity in XZ longitudinal section: (a) t = 50 ��, (b) t = 150 ��, (c) t = 300 ��, (d) t = 500 ��, (e) molten pool flow.

In order to explore in depth the transient evolution of the molten pool, the evolution of the single-track temperature field and the melt flow was monitored in the YZ cross section. Figure 9(a) shows the state of the powder bed at the initial moment. When t = 250 μs, the laser focal spot acts on the powder bed and the powder starts to melt and gradually collects in the molten pool. At this time, the substrate will also start to melt, and the melt flow mainly moves in the downward and outward directions and the velocity is maximum at the edges in Fig. 9(b). When t = 300 μs, the width and depth of the molten pool increase due to the recoil pressure. At this time, the melt flows more slowly at the center, but the direction of motion is still downward in Fig. 9(c). When t = 350 μs, the width and depth of the molten pool further increase, at which time the intensity of the melt flow reaches its peak and the direction of motion remains the same in Fig. 9(d). When t = 400 μs, the melt starts to move upward, and the surrounding powder or molten material gradually fills up, causing the surface of the molten pool to begin to flatten. At this time, the maximum velocity of the melt is at the center of the bath, while the velocity at the edge is close to zero, and the edge of the melt starts to solidify in Fig. 9(e). When t = 450 μs, the melt continues to move upward, forming a convex surface of the melt track. However, the melt movement slows down, as shown in Fig. 9(f). When t = 500 μs, the melt further moves upward and its speed gradually becomes smaller. At the same time, the melt solidifies further, as shown in Fig. 9(g). When t = 550 μs, the melt track is basically formed into a single track with a similar “mountain” shape. At this stage, the velocity is close to zero only at the center of the molten pool, and the flow behavior of the melt is poor in Fig. 9(h). At t = 600 μs, the melt stops moving and solidification is rapidly completed. Up to this point, a single track is formed in Fig. 9(i). During the laser action on the powder bed, the substrate melts and combines with the molten state powder. The powder-to-powder fusion is like the convergence of water droplets, which are rapidly fused by surface tension. However, the fusion between the molten state powder and the substrate occurs driven by surface tension, and the molten powder around the molten pool is pulled toward the substrate (a wetting effect occurs), which ultimately results in the formation of a monolithic whole.^{38,80,81}

Evolution of single-track molten pool temperature and melt flow in the YZ cross section: (a) t = 0 ��, (b) t = 250 ��, (c) t = 300 ��, (d) t = 350 ��, (e) t = 400 ��, (f) t = 450 ��, (g) t = 500 ��, (h) t = 550 ��, (i) t = 600 ��.

The wetting ability between the liquid metal and the solid substrate in the molten pool directly affects the degree of balling of the melt,^{82,83} and the wetting ability can be measured by the contact angle of a single track in Fig. 10. A smaller value of contact angle represents better wettability. The contact angle α can be calculated by�=�1−�22,

(17)

where �1 and �2 are the contact angles of the left and right regions, respectively.

Relevant studies have confirmed that the wettability is better at a contact angle α around or below 40°.^{84} After measurement, a single-track contact angle α of about 33° was obtained under this process parameter, which further confirms the good wettability.

B. Double-track simulation

In order to deeply investigate the influence of hatch spacing on the characteristics of the HP-LPBF process, a series of double-track molten pool simulation experiments were systematically carried out. Figure 11 shows in detail the dynamic changes of the 3D morphology and temperature field of the double-track molten pool in the time period of 2050–2500 μs under the conditions of laser power of 100 W, scanning speed of 800 mm/s, and hatch spacing of 0.06 mm. By comparing the study with Fig. 7, it is observed that the basic characteristics of the 3D morphology and temperature field of the second track are similar to those of the first track. However, there are subtle differences between them. The first track exhibits a basically symmetric shape, but the second track morphology shows a slight deviation influenced by the difference in thermal diffusion rate between the solidified metal and the powder. Otherwise, the other characteristic information is almost the same as that of the first track. Figure 12 shows the velocity vector plot of the P2 profile in the double-track molten pool, with a maximum velocity of about 2.63 m/s. The melt dynamics at both ends of the pool are more stable at t = 2050 μs, where the maximum rate of the second track is only 1/3 of that of the first one. Other than that, the rest of the information is almost no significant difference from the characteristic information of the first track. Figure 13 demonstrates a detailed observation of the double-track temperature field and melts flow in the YZ cross section, and a comparative study with Fig. 9 reveals that the width of the second track is slightly wider. In addition, after the melt direction shifts from bottom to top, the first track undergoes four time periods (50 μs) to reach full solidification, while the second track takes five time periods. This is due to the presence of significant heat buildup in the powder bed after the forming of the first track, resulting in a longer dynamic time of the melt and an increased molten pool lifetime. In conclusion, the level of specimen forming can be significantly optimized by adjusting the laser power and hatch spacing.

Evolution of double-track molten pool temperature and melt flow in the YZ cross section: (a) t = 2250 ��, (b) t = 2300 ��, (c) t = 2350 ��, (d) t = 2400 ��, (e) t = 2450 ��, (f) t = 2500 ��, (g) t = 2550 ��, (h) t = 2600 ��, (i) t = 2650 ��.

In order to quantitatively detect the molten pool dimensions as well as the remolten region dimensions, the molten pool characterization information in Fig. 14 is constructed by drawing the boundary on the YZ cross section based on the isothermal surface of the liquid phase line. It can be observed that the heights of the first track and second track are basically the same, but the depth of the second track increases relative to the first track. The molten pool width is mainly positively correlated with the laser power as well as the scanning speed (the laser line energy density �). However, the remelted zone width is negatively correlated with the hatch spacing (the overlapping ratio). Overall, the forming quality of the specimens can be directly influenced by adjusting the laser power, scanning speed, and hatch spacing.

Double-track molten pool characterization information on YZ cross section.

In order to study the variation rule of the temperature in the center of the molten pool with time, Fig. 15 demonstrates the temperature variation curves with time for two reference points, A and B. Among them, the red dotted line indicates the liquid phase line temperature of SS316L. From the figure, it can be seen that the maximum temperature at the center of the molten pool in the first track is lower than that in the second track, which is mainly due to the heat accumulation generated after passing through the first track. The maximum temperature gradient was calculated to be 1.69 × 10^{8} K/s. When the laser scanned the first track, the temperature in the center of the molten pool of the second track increased slightly. Similarly, when the laser scanned the second track, a similar situation existed in the first track. Since the temperature gradient in the second track is larger than that in the first track, the residence time of the liquid phase in the molten pool of the first track is longer than that of the second track.

Temperature profiles as a function of time for two reference points A and B.

C. Simulation analysis of molten pool under different process parameters

In order to deeply investigate the effects of various process parameters on the mesoscopic-scale temperature field, molten pool characteristic information and defects of HP-LPBF, numerical simulation experiments on mesoscopic-scale laser power, scanning speed, and hatch spacing of double-track molten pools were carried out.

1. Laser power

Figure 16 shows the effects of different laser power on the morphology and temperature field of the double-track molten pool at a scanning speed of 800 mm/s and a hatch spacing of 0.06 mm. When P = 50 W, a smaller molten pool is formed due to the lower heat generated by the Gaussian light source per unit time. This leads to a smaller track width, which results in adjacent track not lapping properly and the presence of a large number of unmelted powder particles, resulting in an increase in the number of defects, such as pores in the specimen. The surface of the track is relatively flat, and the depth is small. In addition, the temperature gradient before and after the molten pool was large, and the depression location appeared at the biased front end in Fig. 16(a). When P = 100 W, the surface of the track is flat and smooth with excellent lap. Due to the Marangoni effect, the velocity field of the molten pool is in the form of “vortex,” and the melt has good fluidity, and the maximum velocity reaches 2.15 m/s in Fig. 16(b). When P = 200 W, the heat generated by the Gaussian light source per unit time is too large, resulting in the melt rapidly reaching the evaporation temperature, generating a huge recoil pressure, forming a large molten pool, and the surface of the track is obviously raised. The melt movement is intense, especially the closed loop at the center end of the molten pool. At this time, the depth and width of the molten pool are large, leading to the expansion of the remolten region and the increased chance of the appearance of porosity defects in Fig. 16(c). The results show that at low laser power, the surface tension in the molten pool is dominant. At high laser power, recoil pressure is its main role.

Simulation results of double-track molten pool under different laser powers: (a) P = 50 W, (b) P = 100 W, (c) P = 200 W.

Table II shows the effect of different laser powers on the characteristic information of the double-track molten pool at a scanning speed of 800 mm/s and a hatch spacing of 0.06 mm. The negative overlapping ratio in the table indicates that the melt tracks are not lapped, and 26/29 indicates the melt depth of the first track/second track. It can be seen that with the increase in laser power, the melt depth, melt width, melt height, and remelted zone show a gradual increase. At the same time, the overlapping ratio also increases. Especially in the process of laser power from 50 to 200 W, the melting depth and melting width increased the most, which increased nearly 2 and 1.5 times, respectively. Meanwhile, the overlapping ratio also increases with the increase in laser power, which indicates that the melting and fusion of materials are better at high laser power. On the other hand, the dimensions of the molten pool did not change uniformly with the change of laser power. Specifically, the depth-to-width ratio of the molten pool increased from about 0.30 to 0.39 during the increase from 50 to 120 W, which further indicates that the effective heat transfer in the vertical direction is greater than that in the horizontal direction with the increase in laser power. This dimensional response to laser power is mainly affected by the recoil pressure and also by the difference in the densification degree between the powder layer and the metal substrate. In addition, according to the experimental results, the contact angle shows a tendency to increase and then decrease during the process of laser power increase, and always stays within the range of less than 33°. Therefore, in practical applications, it is necessary to select the appropriate laser power according to the specific needs in order to achieve the best processing results.

TABLE II.

Double-track molten pool characterization information at different laser powers.

Laser power (W)

Depth (μm)

Width (μm)

Height (μm)

Remolten region (μm)

Overlapping ratio (%)

Contact angle (°)

50

16

54

11

/

−10

23

100

26/29

74

14

18

23.33

33

200

37/45

116

21

52

93.33

28

2. Scanning speed

Figure 17 demonstrates the effect of different scanning speeds on the morphology and temperature field of the double-track molten pool at a laser power of 100 W and a hatch spacing of 0.06 mm. With the gradual increase in scanning speed, the surface morphology of the molten pool evolves from circular to elliptical. When � = 200 mm/s, the slow scanning speed causes the material to absorb too much heat, which is very easy to trigger the overburning phenomenon. At this point, the molten pool is larger and the surface morphology is uneven. This situation is consistent with the previously discussed scenario with high laser power in Fig. 17(a). However, when � = 1600 mm/s, the scanning speed is too fast, resulting in the material not being able to absorb sufficient heat, which triggers the powder particles that fail to melt completely to have a direct effect on the bonding of the melt to the substrate. At this time, the molten pool volume is relatively small and the neighboring melt track cannot lap properly. This result is consistent with the previously discussed case of low laser power in Fig. 17(b). Overall, the ratio of the laser power to the scanning speed (the line energy density �) has a direct effect on the temperature field and surface morphology of the molten pool.

Simulation results of double-track molten pool under different scanning speed: (a) � = 200 mm/s, (b) � = 1600 mm/s.

Table III shows the effects of different scanning speed on the characteristic information of the double-track molten pool under the condition of laser power of 100 W and hatch spacing of 0.06 mm. It can be seen that the scanning speed has a significant effect on the melt depth, melt width, melt height, remolten region, and overlapping ratio. With the increase in scanning speed, the melt depth, melt width, melt height, remelted zone, and overlapping ratio show a gradual decreasing trend. Among them, the melt depth and melt width decreased faster, while the melt height and remolten region decreased relatively slowly. In addition, when the scanning speed was increased from 200 to 800 mm/s, the decreasing speeds of melt depth and melt width were significantly accelerated, while the decreasing speeds of overlapping ratio were relatively slow. When the scanning speed was further increased to 1600 mm/s, the decreasing speeds of melt depth and melt width were further accelerated, and the un-lapped condition of the melt channel also appeared. In addition, the contact angle increases and then decreases with the scanning speed, and both are lower than 33°. Therefore, when selecting the scanning speed, it is necessary to make reasonable trade-offs according to the specific situation, and take into account the factors of melt depth, melt width, melt height, remolten region, and overlapping ratio, in order to achieve the best processing results.

TABLE III.

Double-track molten pool characterization information at different scanning speeds.

Scanning speed (mm/s)

Depth (μm)

Width (μm)

Height (μm)

Remolten region (μm)

Overlapping ratio (%)

Contact angle (°)

200

55/68

182

19/32

124

203.33

22

1600

13

50

11

/

−16.67

31

3. Hatch spacing

Figure 18 shows the effect of different hatch spacing on the morphology and temperature field of the double-track molten pool under the condition of laser power of 100 W and scanning speed of 800 mm/s. The surface morphology and temperature field of the first track and second track are basically the same, but slightly different. The first track shows a basically symmetric morphology along the scanning direction, while the second track shows a slight offset due to the difference in the heat transfer rate between the solidified material and the powder particles. When the hatch spacing is too small, the overlapping ratio increases and the probability of defects caused by remelting phenomenon grows. When the hatch spacing is too large, the neighboring melt track cannot overlap properly, and the powder particles are not completely melted, leading to an increase in the number of holes. In conclusion, the ratio of the line energy density � to the hatch spacing (the volume energy density E) has a significant effect on the temperature field and surface morphology of the molten pool.

Simulation results of double-track molten pool under different hatch spacings: (a) H = 0.03 mm, (b) H = 0.12 mm.

Table IV shows the effects of different hatch spacing on the characteristic information of the double-track molten pool under the condition of laser power of 100 W and scanning speed of 800 mm/s. It can be seen that the hatch spacing has little effect on the melt depth, melt width, and melt height, but has some effect on the remolten region. With the gradual expansion of hatch spacing, the remolten region shows a gradual decrease. At the same time, the overlapping ratio also decreased with the increase in hatch spacing. In addition, it is observed that the contact angle shows a tendency to increase and then remain stable when the hatch spacing increases, which has a more limited effect on it. Therefore, trade-offs and decisions need to be made on a case-by-case basis when selecting the hatch spacing.

TABLE IV.

Double-track molten pool characterization information at different hatch spacings.

Hatch spacing (mm)

Depth (μm)

Width (μm)

Height (μm)

Remolten region (μm)

Overlapping ratio (%)

Contact angle (°)

0.03

25/27

82

14

59

173.33

30

0.12

26

78

14

/

−35

33

In summary, the laser power, scanning speed, and hatch spacing have a significant effect on the formation of the molten pool, and the correct selection of these three process parameters is crucial to ensure the forming quality. In addition, the melt depth of the second track is slightly larger than that of the first track at higher line energy density � and volume energy density E. This is mainly due to the fact that a large amount of heat accumulation is generated after the first track, forming a larger molten pool volume, which leads to an increase in the melt depth.

D. Simulation analysis of molten pool with powder particle size and laser focal spot diameter

Figure 19 demonstrates the effect of different powder particle sizes and laser focal spot diameters on the morphology and temperature field of the double-track molten pool under a laser power of 100 W, a scanning speed of 800 mm/s, and a hatch spacing of 0.06 mm. In the process of melting coarse powder with small laser focal spot diameter, the laser energy cannot completely melt the larger powder particles, resulting in their partial melting and further generating excessive pore defects. The larger powder particles tend to generate zigzag molten pool edges, which cause an increase in the roughness of the melt track surface. In addition, the molten pool is also prone to generate the present spatter phenomenon, which can directly affect the quality of forming. The volume of the formed molten pool is relatively small, while the melt depth, melt width, and melt height are all smaller relative to the fine powder in Fig. 19(a). In the process of melting fine powders with a large laser focal spot diameter, the laser energy is able to melt the fine powder particles sufficiently, even to the point of overmelting. This results in a large number of fine spatters being generated at the edge of the molten pool, which causes porosity defects in the melt track in Fig. 19(b). In addition, the maximum velocity of the molten pool is larger for large powder particle sizes compared to small powder particle sizes, which indicates that the temperature gradient in the molten pool is larger for large powder particle sizes and the melt motion is more intense. However, the size of the laser focal spot diameter has a relatively small effect on the melt motion. However, a larger focal spot diameter induces a larger melt volume with greater depth, width, and height. In conclusion, a small powder size helps to reduce the surface roughness of the specimen, and a small laser spot diameter reduces the minimum forming size of a single track.

Simulation results of double-track molten pool with different powder particle size and laser focal spot diameter: (a) focal spot = 25 μm, coarse powder, (b) focal spot = 80 μm, fine powder.

Table V shows the maximum temperature gradient at the reference point for different powder sizes and laser focal spot diameters. As can be seen from the table, the maximum temperature gradient is lower than that of HP-LPBF for both coarse powders with a small laser spot diameter and fine powders with a large spot diameter, a phenomenon that leads to an increase in the heat transfer rate of HP-LPBF, which in turn leads to a corresponding increase in the cooling rate and, ultimately, to the formation of finer microstructures.

TABLE V.

Maximum temperature gradient at the reference point for different powder particle sizes and laser focal spot diameters.

Laser power (W)

Scanning speed (mm/s)

Hatch spacing (mm)

Average powder size (μm)

Laser focal spot diameter (μm)

Maximum temperature gradient (×10^{7} K/s)

100

800

0.06

31.7

25

7.89

11.5

80

7.11

IV. CONCLUSIONS

In this study, the geometrical characteristics of 3D coarse and fine powder particles were first calculated using DEM and then numerical simulations of single track and double track in the process of forming SS316L from monolayer HP-LPBF at mesoscopic scale were developed using CFD method. The effects of Marangoni convection, surface tension, recoil pressure, gravity, thermal convection, thermal radiation, and evaporative heat dissipation on the heat and mass transfer in the molten pool were considered in this model. The effects of laser power, scanning speed, and hatch spacing on the dynamics of the single-track and double-track molten pools, as well as on other characteristic information, were investigated. The effects of the powder particle size on the molten pool were investigated comparatively with the laser focal spot diameter. The main conclusions are as follows:

The results show that the temperature gradient at the front of the molten pool is significantly larger than that at the tail, and the molten pool exhibits a “comet” morphology. At the top of the molten pool, there is a slightly concave region, which is the result of the coupling of Marangoni convection, recoil pressure, and surface tension. The melt flow forms two closed loops, which are mainly influenced by temperature gradients and surface tension. This special dynamic behavior of the melt tends to form an “elliptical” molten pool and an almost “mountain” shape in single-track forming.

The basic characteristics of the three-dimensional morphology and temperature field of the second track are similar to those of the first track, but there are subtle differences. The first track exhibits a basically symmetrical shape; however, due to the difference in thermal diffusion rates between the solidified metal and the powder, a slight asymmetry in the molten pool morphology of the second track occurs. After forming through the first track, there is a significant heat buildup in the powder bed, resulting in a longer dynamic time of the melt, which increases the life of the molten pool. The heights of the first track and second track remained essentially the same, but the depth of the second track was greater relative to the first track. In addition, the maximum temperature gradient was 1.69 × 10^{8} K/s during HP-LPBF forming.

At low laser power, the surface tension in the molten pool plays a dominant role. At high laser power, recoil pressure becomes the main influencing factor. With the increase of laser power, the effective heat transfer in the vertical direction is superior to that in the horizontal direction. With the gradual increase of scanning speed, the surface morphology of the molten pool evolves from circular to elliptical. In addition, the scanning speed has a significant effect on the melt depth, melt width, melt height, remolten region, and overlapping ratio. Too large or too small hatch spacing will lead to remelting or non-lap phenomenon, which in turn causes the formation of defects.

When using a small laser focal spot diameter, it is difficult to completely melt large powder particle sizes, resulting in partial melting and excessive porosity generation. At the same time, large powder particles produce curved edges of the molten pool, resulting in increased surface roughness of the melt track. In addition, spatter occurs, which directly affects the forming quality. At small focal spot diameters, the molten pool volume is relatively small, and the melt depth, the melt width, and the melt height are correspondingly small. Taken together, the small powder particle size helps to reduce surface roughness, while the small spot diameter reduces the forming size.

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Ali Poorkarimi^{1} Khaled Mafakheri^{2} Shahrzad Maleki^{2}

Journal of Hydraulic Structures J. Hydraul. Struct., 2023; 9(4): 76-87 DOI: 10.22055/jhs.2024.44817.1265

Abstract

중력에 의한 침전은 부유 물질을 제거하기 위해 물과 폐수 처리 공정에 널리 적용됩니다. 이 연구에서는 침전조의 제거 효율에 대한 입구 및 배플 위치의 영향을 간략하게 설명합니다. 실험은 CCD(중심복합설계) 방법론을 기반으로 수행되었습니다. 전산유체역학(CFD)은 유압 설계, 미래 발전소에 대한 계획 연구, 토목 유지 관리 및 공급 효율성과 관련된 복잡한 문제를 모델링하고 분석하는 데 광범위하게 사용됩니다. 본 연구에서는 입구 높이, 입구로부터 배플까지의 거리, 배플 높이의 다양한 조건에 따른 영향을 조사하였다. CCD 접근 방식을 사용하여 얻은 데이터를 분석하면 축소된 2차 모델이 R^{2} = 0.77의 결정 계수로 부유 물질 제거를 예측할 수 있음이 나타났습니다. 연구 결과, 유입구와 배플의 부적절한 위치는 침전조의 효율에 부정적인 영향을 미칠 수 있음을 보여주었습니다. 입구 높이, 배플 거리, 배플 높이의 최적 값은 각각 0.87m, 0.77m, 0.56m였으며 제거 효율은 80.6%였습니다.

Sedimentation due to gravitation is applied widely in water and wastewater treatment processes to remove suspended solids. This study outlines the effect of the inlet and baffle position on the removal efficiency of sedimentation tanks. Experiments were carried out based on the central composite design (CCD) methodology. Computational fluid dynamics (CFD) is used extensively to model and analyze complex issues related to hydraulic design, planning studies for future generating stations, civil maintenance, and supply efficiency. In this study, the effect of different conditions of inlet elevation, baffle’s distance from the inlet, and baffle height were investigated. Analysis of the obtained data with a CCD approach illustrated that the reduced quadratic model can predict the suspended solids removal with a coefficient of determination of R^{2} = 0.77. The results showed that the inappropriate position of the inlet and the baffle can have a negative effect on the efficiency of the sedimentation tank. The optimal values of inlet elevation, baffle distance, and baffle height were 0.87 m, 0.77 m, and 0.56 m respectively with 80.6% removal efficiency.

Shahrokhi, M., F. Rostami, M.A. Md. Said, S.R.S. Yazdi, and Syafalni, (2013). Experimental investigation of the influence of baffle position on the flow field, sediment concentration, and efficiency of rectangular primary sedimentation tanks. Journal of Hydraulic Engineering,. 139(1): p. 88-94.

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Heydari, M.M., M. Rahbani, and S.M.M. Jamal, (2014). Experimental and numerical investigations of baffle effect on the removal efficiency of sedimentation basin. Advances in Environmental Biology,: p. 1015-1022.

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Farhoud Kalateh ^{a},*, Ehsan Aminvash ^{a} and Rasoul Daneshfaraz ^{b} ^{a} Faculty of Civil Engineering, University of Tabriz, Tabriz, Iran ^{b} Faculty of Engineering, University of Maragheh, Maragheh, Iran *Corresponding author. E-mail: f.kalateh@gmail.com

ABSTRACT

The main goal of the present study is to investigate the effects of macro-roughnesses downstream of the inclined drop through numerical models. Due to the vital importance of geometrical properties of the macro-roughnesses in the hydraulic performance and efficient energy dissipation downstream of inclined drops, two different geometries of macro-roughnesses, i.e., semi-circular and triangular geometries, have been investigated using the Flow-3D model. Numerical simulation showed that with the flow rate increase and relative critical depth, the flow energy consumption has decreased. Also, relative energy dissipation increases with the increase in height and slope angle, so that this amount of increase in energy loss compared to the smooth bed in semi-circular and triangular elements is 86.39 and 76.80%, respectively, in the inclined drop with a height of 15 cm and 86.99 and 65.78% in the drop with a height of 20 cm. The Froude number downstream on the uneven bed has been dramatically reduced, so this amount of reduction has been approximately 47 and 54% compared to the control condition. The relative depth of the downstream has also increased due to the turbulence of the flow on the uneven bed with the increase in the flow rate.

본 연구의 주요 목표는 수치 모델을 통해 경사 낙하 하류의 거시 거칠기 효과를 조사하는 것입니다. 수력학적 성능과 경사 낙하 하류의 효율적인 에너지 소산에서 거시 거칠기의 기하학적 특성이 매우 중요하기 때문에 두 가지 서로 다른 거시 거칠기 형상, 즉 반원형 및 삼각형 형상이 Flow를 사용하여 조사되었습니다.

3D 모델 수치 시뮬레이션을 통해 유량이 증가하고 상대 임계 깊이가 증가함에 따라 유동 에너지 소비가 감소하는 것으로 나타났습니다. 또한, 높이와 경사각이 증가함에 따라 상대적인 에너지 소산도 증가하는데, 반원형 요소와 삼각형 요소에서 평활층에 비해 에너지 손실의 증가량은 경사낙하에서 각각 86.39%와 76.80%입니다.

높이 15cm, 높이 20cm의 드롭에서 86.99%, 65.78%입니다. 고르지 못한 베드 하류의 프루드 수가 극적으로 감소하여 이 감소량은 대조 조건에 비해 약 47%와 54%였습니다. 유속이 증가함에 따라 고르지 못한 층에서의 흐름의 난류로 인해 하류의 상대적 깊이도 증가했습니다.

Key words

flow energy dissipation, Froude number, inclined drop, numerical simulation

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험프 웨어는 수위 제어 및 배출 측정을 위한 기존의 수력 구조물 중 하나입니다. 상류 및 하류 경사로의 경사는 자유 및 침수 흐름 조건 모두에서 험프 웨어의 성능에 영향을 미치는 설계 매개변수입니다.

침수된 험프보의 유출 특성 및 수위 변화에 대한 램프 경사 및 유출의 영향을 조사하기 위해 일련의 수치 시뮬레이션이 수행되었습니다. 1V:1H에서 1V:5H까지의 5개 램프 경사를 다양한 업스트림 방전에서 테스트했습니다.

수치모델의 검증을 위해 수치결과를 실험실 데이터와 비교하였다. 수면수위 예측과 유출계수의 시뮬레이션 불일치는 각각 전체 범위의 ±10%와 ±5% 이내였습니다.

모듈 한계 및 방전 감소 계수의 변화에 대한 램프 경사의 영향을 연구했습니다. 험프보의 경사로 경사가 증가함에 따라 상대적으로 높은 침수율에서 모듈러 한계가 발생함을 알 수 있었다.

침수 시작은 방류 수위를 작은 증분으로 조심스럽게 증가시켜 모델링되었으며 그 결과는 모듈 한계의 고전적인 정의와 비교되었습니다. 램프 경사와 방전이 증가함에 따라 모듈러 한계가 증가하는 것으로 밝혀졌지만, 모듈러 한계의 고전적인 정의는 모듈러 한계가 방전과 무관하다는 것을 나타냅니다.

Hump weir 하류의 속도와 와류장은 램프 경사에 의해 제어되는 와류 구조 형성을 나타냅니다. 에너지 손실은 수치 출력으로부터 계산되었으며 정규화된 에너지 손실은 침수에 따라 선형적으로 감소하는 것으로 나타났습니다.

Hump weirs are amongst conventional hydraulic structures for water level control and discharge measurement. The slope in the upstream and downstream ramps is a design parameter that affects the performance of Hump weirs in both free and submerged flow conditions. A series of numerical simulations was performed to investigate the effects of ramp slope and discharge on discharge characteristics and water level variations of submerged Hump weirs. Five ramp slopes ranging from 1V:1H to 1V:5H were tested at different upstream discharges. The numerical results were compared with the laboratory data for verifications of the numerical model. The simulation discrepancies in prediction of water surface level and discharge coefficient were within ±10 % and ±5 % of the full range, respectively. The effects of ramp slope on variations of modular limit and discharge reduction factor were studied. It was found that the modular limit occurred at relatively higher submergence ratios as the ramp slope in Hump weirs increased. The onset of submergence was modeled by carefully increasing tailwater level with small increments and the results were compared with the classic definition of modular limit. It was found that the modular limit increases with increasing the ramp slope and discharge while the classic definition of modular limit indicated that the modular limit is independent of the discharge. The velocity and vortex fields in the downstream of Hump weirs indicated the formation vortex structure, which is controlled by the ramp slope. The energy losses were calculated from the numerical outputs, and it was found that the normalized energy losses decreased linearly with submergence.

Weirs have been utilized predominantly for discharge measurement, flow diversion, and water level control in open channels, irrigation canal, and natural streams due to their simplicity of operation and accuracy. Several research studies have been conducted to determine the head-discharge relationship in weirs as one of the most common hydraulic structures for flow measurement (Rajaratnam and Muralidhar, 1969 [[1], [2], [3]]; Vatankhah, 2010, [[4], [5], [6]]; b [[7], [8], [9]]; Azimi and Seyed Hakim, 2019; Salehi et al., 2019; Salehi and Azimi, 2019, [10]. Weirs in general are classified into two major categories named as sharp-crested weirs and weirs of finite-crest length (Rajaratnam and Muralidhar, 1969; [11]. Sharp-crested weirs are typically used for flow measurement in small irrigation canals and laboratory flumes. In contrast, weirs of finite crest length are more suitable for water level control and flow diversion in rivers and natural streams [7,[12], [13], [14]].

The head-discharge relationship in sharp-crested weirs is developed by employing energy equation between two sections in the upstream and downstream of the weir and integration of the velocity profile at the crest of the weir as:

where Q_{f} is the free flow discharge, B is the channel width, g is the acceleration due to gravity, h_{o} is the water head in free-flow condition, and C_{d} is the discharge coefficient. Rehbock [15] proposed a linear correlation between discharge coefficient and the ratio of water head, h_{o}, and the weir height, P as C_{d} = 0.605 + 0.08 (h_{o}/P).

Upstream and/or downstream ramp(s) can be added to sharp-crested weirs to enhance the structural stability of the weir. A sharp-crested weir with upstream and/or downstream ramp(s) are known as triangular weirs in the literature. Triangular weirs with both upstream and downstream ramps are also known as Hump weirs and are first introduced in the experimental study of Bazin [16]. The ramps are constructed upstream and downstream of sharp-crested weirs to enhance the weir’s structural integrity and improve the hydraulic performance of the weir. In free-flow condition, the discharge coefficient of Hump weirs increases with increasing downstream ramp slope but decreases as upstream ramp slope increases (Azimi et al., 2013).

The hydraulic performance of weirs is evaluated in both free and submerged flow conditions. In free flow condition, water freely flows over weirs since the downstream water level is lower than that of the crest level of the weir. Channel blockage or flood in the downstream of weirs can raise the tailwater level, t. As tailwater passes the crest elevation in sharp-crested weirs, the upstream flow decelerates due to the excess pressure force in the downstream and the upstream water level increases. The onset of water level raise due to tailwater raise is called the modular limit. Once the tailwater level passes the modular limit, the weir is submerged. In sharp-crested weirs, the submerged flow regime may occur even before the tailwater reaches the crest elevation [8,14], whereas, in weirs of finite crest length, the upstream water level remains unchanged even if the tailwater raises above the crest elevation and it normally causes submergence once the tailwater level passes the critical depth at the crest of the weir [7,17]. The degree of submergence can be estimated by careful observation of the water surface profile. Observations of water surface at different submergence levels indicated two distinct flow patterns in submerged sharp-crested weirs that was initially classified as impinging jet and surface flow regimes [14]. [8] analyzed the variations of water surface profiles over submerged sharp-crested weirs with different submergence ratios and defined four distinct regimes of impinging jet, surface jump, surface wave, and surface jet.

[18] characterized the onset of submergence by defining the modular limit as a stage when the free flow head increases by +1 mm due to tailwater rise. The definition of modular limit is somewhat arbitrary, and it is difficult to identify for large discharges because the upstream water surface begins to fluctuate. This definition did not consider the effects of channel and weir geometries. The experimental data in triangular weirs and weirs finite-crest length with upstream and downstream ramp(s) revealed that the modular limit varied with the ratio of the free-flow head to the total streamwise length of the weir [17]. Weirs of finite crest length with upstream and downstream ramps are known as embankment weirs in literature [1,19,20] and Azimi et al., 2013) [19]. conducted two series of laboratory experiments to study the hydraulics of submerged embankment weirs with the upstream and downstream ramps of 1V:1H and 1V:2H. Empirical correlations were proposed to directly estimate the flow discharge in submerged embankment weirs for t/h > 0.7 where h is the water head in submerged flow condition. He found that the free flow discharge is a function of upstream water head, but the submerged discharge is a function of submergence level, t/h [21]. studied the hydraulics of four embankment weirs with different weir heights ranging from 0.09 m to 0.36 m. It was found that submerged embankments with a higher h_{o}/P, where P is the height of the weir, have a smaller discharge reduction due to submergence. Effects of crest length in embankment weirs with both upstream and downstream ramps of 1V:2H was studied in both free and submerged flow conditions [1]. It was found that the modular limit in submerged embankment weirs decreased linearly with the relative crest length, H_{o}/(H_{o} + L), where H_{o} is the total head and L is the crest length.

In submerged flow condition, the performance of weirs is quantified by the discharge reduction factor, ψ, which is a ratio of the submerged discharge, Q_{s}, to the corresponding free-flow discharge, Q_{f}, based on the upstream head, h [12]. In submerged-flow conditions, flow discharge can be estimated as:��=���

[1] proposed a formula to predict ψ that could be used for embankment weirs with different crest lengths ranging from 0 to 0.3 m as:�=(1−��)�where n is an exponent varying from 4 to 7 and Y_{t} is the normalized submergence defined as:��=�ℎ−[0.85−(0.5��+�)]1−[0.85−(0.5��+�)]where H is the total upstream head in submerged-flow conditions [7]. proposed a simpler formula to predict ψ for weirs of finite-crest length as:�=[1−(�ℎ)�]�where m and n are exponents varying for different types of weirs. Hakim and Azimi (2017) employed regression analysis to propose values of n = 0.25 and m = 0.28 (h_{o}/L)^{−2.425} for triangular weirs.

The discharge capacity of weirs decreases in submerged flow condition and the onset of submergence occurs at the modular limit. Therefore, the determination of modular limit in weirs with different geometries is critical to understanding the sensitivity of a particular weir model with tailwater level variations. The available definition of modular limit as when head water raises by +1 mm due to tailwater rise does not consider the effects of channel and weir geometries. Therefore, a new and more accurate definition of modular limit is proposed in this study to consider the effect of other geometry and approaching flow parameters. The second objective of this study is to evaluate the effects of upstream and downstream ramps and ramps slopes on the hydraulic performance of submerged Hump weirs. The flow patterns, velocity distributions, and energy dissipation rates were extracted from validated numerical data to better understand the discharge reduction mechanism in Hump weirs in both free and submerged flow conditions.

Section snippets

Governing equations

Numerical simulation has been employed as an efficient and effective method to analyze free surface flow problems and in particular investigating on the hydraulics of flow over weirs [22]. The weir models were developed in numerical domain and the water pressure and velocity field were simulated by employing the FLOW-3D solver (Flow Science, Inc., Santa Fe, USA). The numerical results were validated with the laboratory measurements and the effects of ramps slopes on the performance of Hump

Verification of numerical model

The experimental observations of Bazin [16,17] were used for model validation in free and submerged flow conditions, respectively. The weir height in the study of Bazin was P = 0.5 m and two ramp slopes of 1V:1H and 1V:2H were tested. The bed and sides of the channel were made of glass, and the roughness distribution of the bed and walls were uniform. The Hump weir models in the study of Seyed Hakim and Azimi (2017) had a weir height of 0.076 m and ramp slopes of 1V:2H in both upstream and

Conclusions

A series of numerical simulations was performed to study the hydraulics and velocity pattern downstream of a Hump weir with symmetrical ramp slopes. Effects of ramp slope and discharge on formation of modular limit and in submerged flow condition were tested by conducting a series of numerical simulations on Hump weirs with ramp slopes varying from 1V:1H to 1V:5H. A comparison between numerical results and experimental data indicated that the proposed numerical model is accurate with a mean

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

References (33)

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R. BaddourHead-discharge equation for the sharp-crested polynomial weirJ. Irrigat. Drain. Eng.(2008)

A.R. VatankhahHead-discharge equation for sharp-crested weir with piecewise-linear sidesJ. Irrigat. Drain. Eng.(2012)

A.H. Azimi et al.A note on sharp-crested weirs and weirs of finite crest lengthCan. J. Civ. Eng.(2012)

A.H. Azimi et al.Discharge characteristics of weirs of finite crest length with upstream and downstream rampsJ. Irrigat. Drain. Eng.(2013)

A.H. Azimi et al.Submerged flows over rectangular weirs of finite crest lengthJ. Irrigat. Drain. Eng.(2014)

A.H. Azimi et al.Water surface characteristics of submerged rectangular sharp-crested weirsJ. Hydraul. Eng.(2016)

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Review on Blood Flow Dynamics in Lab-on-a-Chip Systems: An Engineering Perspective

Bin-Jie Lai

,

Li-Tao Zhu

,

Zhe Chen*

,

Bo Ouyang*

, and

Zheng-Hong Luo*

Abstract

다양한 수송 메커니즘 하에서, “LOC(lab-on-a-chip)” 시스템에서 유동 전단 속도 조건과 밀접한 관련이 있는 혈류 역학은 다양한 수송 현상을 초래하는 것으로 밝혀졌습니다.

본 연구는 적혈구의 동적 혈액 점도 및 탄성 거동과 같은 점탄성 특성의 역할을 통해 LOC 시스템의 혈류 패턴을 조사합니다. 모세관 및 전기삼투압의 주요 매개변수를 통해 LOC 시스템의 혈액 수송 현상에 대한 연구는 실험적, 이론적 및 수많은 수치적 접근 방식을 통해 제공됩니다.

전기 삼투압 점탄성 흐름에 의해 유발되는 교란은 특히 향후 연구 기회를 위해 혈액 및 기타 점탄성 유체를 취급하는 LOC 장치의 혼합 및 분리 기능 향상에 논의되고 적용됩니다. 또한, 본 연구는 보다 정확하고 단순화된 혈류 모델에 대한 요구와 전기역학 효과 하에서 점탄성 유체 흐름에 대한 수치 연구에 대한 강조와 같은 LOC 시스템 하에서 혈류 역학의 수치 모델링의 문제를 식별합니다.

전기역학 현상을 연구하는 동안 제타 전위 조건에 대한 보다 실용적인 가정도 강조됩니다. 본 연구는 모세관 및 전기삼투압에 의해 구동되는 미세유체 시스템의 혈류 역학에 대한 포괄적이고 학제적인 관점을 제공하는 것을 목표로 한다.

1.1. Microfluidic Flow in Lab-on-a-Chip (LOC) Systems

Over the past several decades, the ability to control and utilize fluid flow patterns at microscales has gained considerable interest across a myriad of scientific and engineering disciplines, leading to growing interest in scientific research of microfluidics.

(1) Microfluidics, an interdisciplinary field that straddles physics, engineering, and biotechnology, is dedicated to the behavior, precise control, and manipulation of fluids geometrically constrained to a small, typically submillimeter, scale.

(2) The engineering community has increasingly focused on microfluidics, exploring different driving forces to enhance working fluid transport, with the aim of accurately and efficiently describing, controlling, designing, and applying microfluidic flow principles and transport phenomena, particularly for miniaturized applications.

(3) This attention has chiefly been fueled by the potential to revolutionize diagnostic and therapeutic techniques in the biomedical and pharmaceutical sectorsUnder various driving forces in microfluidic flows, intriguing transport phenomena have bolstered confidence in sustainable and efficient applications in fields such as pharmaceutical, biochemical, and environmental science. The “lab-on-a-chip” (LOC) system harnesses microfluidic flow to enable fluid processing and the execution of laboratory tasks on a chip-sized scale. LOC systems have played a vital role in the miniaturization of laboratory operations such as mixing, chemical reaction, separation, flow control, and detection on small devices, where a wide variety of fluids is adapted. Biological fluid flow like blood and other viscoelastic fluids are notably studied among the many working fluids commonly utilized by LOC systems, owing to the optimization in small fluid sample volumed, rapid response times, precise control, and easy manipulation of flow patterns offered by the system under various driving forces.

(4)The driving forces in blood flow can be categorized as passive or active transport mechanisms and, in some cases, both. Under various transport mechanisms, the unique design of microchannels enables different functionalities in driving, mixing, separating, and diagnosing blood and drug delivery in the blood.

(5) Understanding and manipulating these driving forces are crucial for optimizing the performance of a LOC system. Such knowledge presents the opportunity to achieve higher efficiency and reliability in addressing cellular level challenges in medical diagnostics, forensic studies, cancer detection, and other fundamental research areas, for applications of point-of-care (POC) devices.

1.2. Engineering Approach of Microfluidic Transport Phenomena in LOC Systems

Different transport mechanisms exhibit unique properties at submillimeter length scales in microfluidic devices, leading to significant transport phenomena that differ from those of macroscale flows. An in-depth understanding of these unique transport phenomena under microfluidic systems is often required in fluidic mechanics to fully harness the potential functionality of a LOC system to obtain systematically designed and precisely controlled transport of microfluids under their respective driving force. Fluid mechanics is considered a vital component in chemical engineering, enabling the analysis of fluid behaviors in various unit designs, ranging from large-scale reactors to separation units. Transport phenomena in fluid mechanics provide a conceptual framework for analytically and descriptively explaining why and how experimental results and physiological phenomena occur. The Navier–Stokes (N–S) equation, along with other governing equations, is often adapted to accurately describe fluid dynamics by accounting for pressure, surface properties, velocity, and temperature variations over space and time. In addition, limiting factors and nonidealities for these governing equations should be considered to impose corrections for empirical consistency before physical models are assembled for more accurate controls and efficiency. Microfluidic flow systems often deviate from ideal conditions, requiring adjustments to the standard governing equations. These deviations could arise from factors such as viscous effects, surface interactions, and non-Newtonian fluid properties from different microfluid types and geometrical layouts of microchannels. Addressing these nonidealities supports the refining of theoretical models and prediction accuracy for microfluidic flow behaviors.

The analytical calculation of coupled nonlinear governing equations, which describes the material and energy balances of systems under ideal conditions, often requires considerable computational efforts. However, advancements in computation capabilities, cost reduction, and improved accuracy have made numerical simulations using different numerical and modeling methods a powerful tool for effectively solving these complex coupled equations and modeling various transport phenomena. Computational fluid dynamics (CFD) is a numerical technique used to investigate the spatial and temporal distribution of various flow parameters. It serves as a critical approach to provide insights and reasoning for decision-making regarding the optimal designs involving fluid dynamics, even prior to complex physical model prototyping and experimental procedures. The integration of experimental data, theoretical analysis, and reliable numerical simulations from CFD enables systematic variation of analytical parameters through quantitative analysis, where adjustment to delivery of blood flow and other working fluids in LOC systems can be achieved.

Numerical methods such as the Finite-Difference Method (FDM), Finite-Element-Method (FEM), and Finite-Volume Method (FVM) are heavily employed in CFD and offer diverse approaches to achieve discretization of Eulerian flow equations through filling a mesh of the flow domain. A more in-depth review of numerical methods in CFD and its application for blood flow simulation is provided in Section 2.2.2.

1.3. Scope of the Review

In this Review, we explore and characterize the blood flow phenomena within the LOC systems, utilizing both physiological and engineering modeling approaches. Similar approaches will be taken to discuss capillary-driven flow and electric-osmotic flow (EOF) under electrokinetic phenomena as a passive and active transport scheme, respectively, for blood transport in LOC systems. Such an analysis aims to bridge the gap between physical (experimental) and engineering (analytical) perspectives in studying and manipulating blood flow delivery by different driving forces in LOC systems. Moreover, the Review hopes to benefit the interests of not only blood flow control in LOC devices but also the transport of viscoelastic fluids, which are less studied in the literature compared to that of Newtonian fluids, in LOC systems.

Section 2 examines the complex interplay between viscoelastic properties of blood and blood flow patterns under shear flow in LOC systems, while engineering numerical modeling approaches for blood flow are presented for assistance. Sections 3 and 4 look into the theoretical principles, numerical governing equations, and modeling methodologies for capillary driven flow and EOF in LOC systems as well as their impact on blood flow dynamics through the quantification of key parameters of the two driving forces. Section 5 concludes the characterized blood flow transport processes in LOC systems under these two forces. Additionally, prospective areas of research in improving the functionality of LOC devices employing blood and other viscoelastic fluids and potentially justifying mechanisms underlying microfluidic flow patterns outside of LOC systems are presented. Finally, the challenges encountered in the numerical studies of blood flow under LOC systems are acknowledged, paving the way for further research.

Blood, an essential physiological fluid in the human body, serves the vital role of transporting oxygen and nutrients throughout the body. Additionally, blood is responsible for suspending various blood cells including erythrocytes (red blood cells or RBCs), leukocytes (white blood cells), and thrombocytes (blood platelets) in a plasma medium.Among the cells mentioned above, red blood cells (RBCs) comprise approximately 40–45% of the volume of healthy blood.

(7) An RBC possesses an inherent elastic property with a biconcave shape of an average diameter of 8 μm and a thickness of 2 μm. This biconcave shape maximizes the surface-to-volume ratio, allowing RBCs to endure significant distortion while maintaining their functionality.

(8,9) Additionally, the biconcave shape optimizes gas exchange, facilitating efficient uptake of oxygen due to the increased surface area. The inherent elasticity of RBCs allows them to undergo substantial distortion from their original biconcave shape and exhibits high flexibility, particularly in narrow channels.RBC deformability enables the cell to deform from a biconcave shape to a parachute-like configuration, despite minor differences in RBC shape dynamics under shear flow between initial cell locations. As shown in Figure 1(a), RBCs initiating with different resting shapes and orientations displaying display a similar deformation pattern

(10) in terms of its shape. Shear flow induces an inward bending of the cell at the rear position of the rim to the final bending position,

(11) resulting in an alignment toward the same position of the flow direction.

The flexible property of RBCs enables them to navigate through narrow capillaries and traverse a complex network of blood vessels. The deformability of RBCs depends on various factors, including the channel geometry, RBC concentration, and the elastic properties of the RBC membrane.

(12) Both flexibility and deformability are vital in the process of oxygen exchange among blood and tissues throughout the body, allowing cells to flow in vessels even smaller than the original cell size prior to deforming.As RBCs serve as major components in blood, their collective dynamics also hugely affect blood rheology. RBCs exhibit an aggregation phenomenon due to cell to cell interactions, such as adhesion forces, among populated cells, inducing unique blood flow patterns and rheological behaviors in microfluidic systems. For blood flow in large vessels between a diameter of 1 and 3 cm, where shear rates are not high, a constant viscosity and Newtonian behavior for blood can be assumed. However, under low shear rate conditions (0.1 s

^{–1}) in smaller vessels such as the arteries and venules, which are within a diameter of 0.2 mm to 1 cm, blood exhibits non-Newtonian properties, such as shear-thinning viscosity and viscoelasticity due to RBC aggregation and deformability. The nonlinear viscoelastic property of blood gives rise to a complex relationship between viscosity and shear rate, primarily influenced by the highly elastic behavior of RBCs. A wide range of research on the transient behavior of the RBC shape and aggregation characteristics under varied flow circumstances has been conducted, aiming to obtain a better understanding of the interaction between blood flow shear forces from confined flows.

For a better understanding of the unique blood flow structures and rheological behaviors in microfluidic systems, some blood flow patterns are introduced in the following section.

2.1.1. RBC Aggregation

RBC aggregation is a vital phenomenon to be considered when designing LOC devices due to its impact on the viscosity of the bulk flow. Under conditions of low shear rate, such as in stagnant or low flow rate regions, RBCs tend to aggregate, forming structures known as rouleaux, resembling stacks of coins as shown in Figure 1(b).

(13) The aggregation of RBCs increases the viscosity at the aggregated region,

(14) hence slowing down the overall blood flow. However, when exposed to high shear rates, RBC aggregates disaggregate. As shear rates continue to increase, RBCs tend to deform, elongating and aligning themselves with the direction of the flow.

(15) Such a dynamic shift in behavior from the cells in response to the shear rate forms the basis of the viscoelastic properties observed in whole blood. In essence, the viscosity of the blood varies according to the shear rate conditions, which are related to the velocity gradient of the system. It is significant to take the intricate relationship between shear rate conditions and the change of blood viscosity due to RBC aggregation into account since various flow driving conditions may induce varied effects on the degree of aggregation.

2.1.2. Fåhræus-Lindqvist Effect

The Fåhræus–Lindqvist (FL) effect describes the gradual decrease in the apparent viscosity of blood as the channel diameter decreases.

(16) This effect is attributed to the migration of RBCs toward the central region in the microchannel, where the flow rate is higher, due to the presence of higher pressure and asymmetric distribution of shear forces. This migration of RBCs, typically observed at blood vessels less than 0.3 mm, toward the higher flow rate region contributes to the change in blood viscosity, which becomes dependent on the channel size. Simultaneously, the increase of the RBC concentration in the central region of the microchannel results in the formation of a less viscous region close to the microchannel wall. This region called the Cell-Free Layer (CFL), is primarily composed of plasma.

(17) The combination of the FL effect and the following CFL formation provides a unique phenomenon that is often utilized in passive and active plasma separation mechanisms, involving branched and constriction channels for various applications in plasma separation using microfluidic systems.

2.1.3. Cell-Free Layer Formation

In microfluidic blood flow, RBCs form aggregates at the microchannel core and result in a region that is mostly devoid of RBCs near the microchannel walls, as shown in Figure 1(c).

(18) The region is known as the cell-free layer (CFL). The CFL region is often known to possess a lower viscosity compared to other regions within the blood flow due to the lower viscosity value of plasma when compared to that of the aggregated RBCs. Therefore, a thicker CFL region composed of plasma correlates to a reduced apparent whole blood viscosity.

(19) A thicker CFL region is often established following the RBC aggregation at the microchannel core under conditions of decreasing the tube diameter. Apart from the dependence on the RBC concentration in the microchannel core, the CFL thickness is also affected by the volume concentration of RBCs, or hematocrit, in whole blood, as well as the deformability of RBCs. Given the influence CFL thickness has on blood flow rheological parameters such as blood flow rate, which is strongly dependent on whole blood viscosity, investigating CFL thickness under shear flow is crucial for LOC systems accounting for blood flow.

2.1.4. Plasma Skimming in Bifurcation Networks

The uneven arrangement of RBCs in bifurcating microchannels, commonly termed skimming bifurcation, arises from the axial migration of RBCs within flowing streams. This uneven distribution contributes to variations in viscosity across differing sizes of bifurcating channels but offers a stabilizing effect. Notably, higher flow rates in microchannels are associated with increased hematocrit levels, resulting in higher viscosity compared with those with lower flow rates. Parametric investigations on bifurcation angle,

(21) and RBC dynamics, including aggregation and deformation,

(22) may alter the varying viscosity of blood and its flow behavior within microchannels.

2.2. Modeling on Blood Flow Dynamics

2.2.1. Blood Properties and Mathematical Models of Blood Rheology

Under different shear rate conditions in blood flow, the elastic characteristics and dynamic changes of the RBC induce a complex velocity and stress relationship, resulting in the incompatibility of blood flow characterization through standard presumptions of constant viscosity used for Newtonian fluid flow. Blood flow is categorized as a viscoelastic non-Newtonian fluid flow where constitutive equations governing this type of flow take into consideration the nonlinear viscometric properties of blood. To mathematically characterize the evolving blood viscosity and the relationship between the elasticity of RBC and the shear blood flow, respectively, across space and time of the system, a stress tensor (τ) defined by constitutive models is often coupled in the Navier–Stokes equation to account for the collective impact of the constant dynamic viscosity (η) and the elasticity from RBCs on blood flow.The dynamic viscosity of blood is heavily dependent on the shear stress applied to the cell and various parameters from the blood such as hematocrit value, plasma viscosity, mechanical properties of the RBC membrane, and red blood cell aggregation rate. The apparent blood viscosity is considered convenient for the characterization of the relationship between the evolving blood viscosity and shear rate, which can be defined by Casson’s law, as shown in eq 1.

𝜇=𝜏0𝛾˙+2𝜂𝜏0𝛾˙⎯⎯⎯⎯⎯⎯⎯√+𝜂�=�0�˙+2��0�˙+�

(1)where τ

_{0} is the yield stress–stress required to initiate blood flow motion, η is the Casson rheological constant, and γ̇ is the shear rate. The value of Casson’s law parameters under blood with normal hematocrit level can be defined as τ

_{0} = 0.0056 Pa and η = 0.0035 Pa·s.

(23) With the known property of blood and Casson’s law parameters, an approximation can be made to the dynamic viscosity under various flow condition domains. The Power Law model is often employed to characterize the dynamic viscosity in relation to the shear rate, since precise solutions exist for specific geometries and flow circumstances, acting as a fundamental standard for definition. The Carreau and Carreau–Yasuda models can be advantageous over the Power Law model due to their ability to evaluate the dynamic viscosity at low to zero shear rate conditions. However, none of the above-mentioned models consider the memory or other elastic behavior of blood and its RBCs. Some other commonly used mathematical models and their constants for the non-Newtonian viscosity property characterization of blood are listed in Table 1 below.

(24−26)Table 1. Comparison of Various Non-Newtonian Models for Blood Viscosity

The blood rheology is commonly known to be influenced by two key physiological factors, namely, the hematocrit value (H

_{t}) and the fibrinogen concentration (c

_{f}), with an average value of 42% and 0.252 gd·L

^{–1}, respectively. Particularly in low shear conditions, the presence of varying fibrinogen concentrations affects the tendency for aggregation and rouleaux formation, while the occurrence of aggregation is contingent upon specific levels of hematocrit.

(28) modifies the Casson model through emphasizing its reliance on hematocrit and fibrinogen concentration parameter values, owing to the extensive knowledge of the two physiological blood parameters.The viscoelastic response of blood is heavily dependent on the elasticity of the RBC, which is defined by the relationship between the deformation and stress relaxation from RBCs under a specific location of shear flow as a function of the velocity field. The stress tensor is usually characterized by constitutive equations such as the Upper-Convected Maxwell Model

(30) to track the molecule effects under shear from different driving forces. The prominent non-Newtonian features, such as shear thinning and yield stress, have played a vital role in the characterization of blood rheology, particularly with respect to the evaluation of yield stress under low shear conditions. The nature of stress measurement in blood, typically on the order of 1 mPa, is challenging due to its low magnitude. The occurrence of the CFL complicates the measurement further due to the significant decrease in apparent viscosity near the wall over time and a consequential disparity in viscosity compared to the bulk region.In addition to shear thinning viscosity and yield stress, the formation of aggregation (rouleaux) from RBCs under low shear rates also contributes to the viscoelasticity under transient flow

(32) of whole blood. Given the difficulty in evaluating viscoelastic behavior of blood under low strain magnitudes and limitations in generalized Newtonian models, the utilization of viscoelastic models is advocated to encompass elasticity and delineate non-shear components within the stress tensor. Extending from the Oldroyd-B model, Anand et al.

(33) developed a viscoelastic model framework for adapting elasticity within blood samples and predicting non-shear stress components. However, to also address the thixotropic effects, the model developed by Horner et al.

(34) serves as a more comprehensive approach than the viscoelastic model from Anand et al. Thixotropy

(32) typically occurs from the structural change of the rouleaux, where low shear rate conditions induce rouleaux formation. Correspondingly, elasticity increases, while elasticity is more representative of the isolated RBCs, under high shear rate conditions. The model of Horner et al.

(34) considers the contribution of rouleaux to shear stress, taking into account factors such as the characteristic time for Brownian aggregation, shear-induced aggregation, and shear-induced breakage. Subsequent advancements in the model from Horner et al. often revolve around refining the three aforementioned key terms for a more substantial characterization of rouleaux dynamics. Notably, this has led to the recently developed mHAWB model

(35) and other model iterations to enhance the accuracy of elastic and viscoelastic contributions to blood rheology, including the recently improved model suggested by Armstrong et al.

Numerical simulation has become increasingly more significant in analyzing the geometry, boundary layers of flow, and nonlinearity of hyperbolic viscoelastic flow constitutive equations. CFD is a powerful and efficient tool utilizing numerical methods to solve the governing hydrodynamic equations, such as the Navier–Stokes (N–S) equation, continuity equation, and energy conservation equation, for qualitative evaluation of fluid motion dynamics under different parameters. CFD overcomes the challenge of analytically solving nonlinear forms of differential equations by employing numerical methods such as the Finite-Difference Method (FDM), Finite-Element Method (FEM), and Finite-Volume Method (FVM) to discretize and solve the partial differential equations (PDEs), allowing for qualitative reproduction of transport phenomena and experimental observations. Different numerical methods are chosen to cope with various transport systems for optimization of the accuracy of the result and control of error during the discretization process.FDM is a straightforward approach to discretizing PDEs, replacing the continuum representation of equations with a set of finite-difference equations, which is typically applied to structured grids for efficient implementation in CFD programs.

(37) However, FDM is often limited to simple geometries such as rectangular or block-shaped geometries and struggles with curved boundaries. In contrast, FEM divides the fluid domain into small finite grids or elements, approximating PDEs through a local description of physics.

(38) All elements contribute to a large, sparse matrix solver. However, FEM may not always provide accurate results for systems involving significant deformation and aggregation of particles like RBCs due to large distortion of grids.

(39) FVM evaluates PDEs following the conservation laws and discretizes the selected flow domain into small but finite size control volumes, with each grid at the center of a finite volume.

(40) The divergence theorem allows the conversion of volume integrals of PDEs with divergence terms into surface integrals of surface fluxes across cell boundaries. Due to its conservation property, FVM offers efficient outcomes when dealing with PDEs that embody mass, momentum, and energy conservation principles. Furthermore, widely accessible software packages like the OpenFOAM toolbox

(41) include a viscoelastic solver, making it an attractive option for viscoelastic fluid flow modeling.

The complexity in the blood flow simulation arises from deformability and aggregation that RBCs exhibit during their interaction with neighboring cells under different shear rate conditions induced by blood flow. Numerical models coupled with simulation programs have been applied as a groundbreaking method to predict such unique rheological behavior exhibited by RBCs and whole blood. The conventional approach of a single-phase flow simulation is often applied to blood flow simulations within large vessels possessing a moderate shear rate. However, such a method assumes the properties of plasma, RBCs and other cellular components to be evenly distributed as average density and viscosity in blood, resulting in the inability to simulate the mechanical dynamics, such as RBC aggregation under high-shear flow field, inherent in RBCs. To accurately describe the asymmetric distribution of RBC and blood flow, multiphase flow simulation, where numerical simulations of blood flows are often modeled as two immiscible phases, RBCs and blood plasma, is proposed. A common assumption is that RBCs exhibit non-Newtonian behavior while the plasma is treated as a continuous Newtonian phase.Numerous multiphase numerical models have been proposed to simulate the influence of RBCs on blood flow dynamics by different assumptions. In large-scale simulations (above the millimeter range), continuum-based methods are wildly used due to their lower computational demands.

(43) Eulerian multiphase flow simulations offer the solution of a set of conservation equations for each separate phase and couple the phases through common pressure and interphase exchange coefficients. Xu et al.

(44) utilized the combined finite-discrete element method (FDEM) to replicate the dynamic behavior and distortion of RBCs subjected to fluidic forces, utilizing the Johnson–Kendall–Roberts model

(45) to define the adhesive forces of cell-to-cell interactions. The iterative direct-forcing immersed boundary method (IBM) is commonly employed in simulations of the fluid–cell interface of blood. This method effectively captures the intricacies of the thin and flexible RBC membranes within various external flow fields.

(44) also adopts this approach to bridge the fluid dynamics and RBC deformation through IBM. Yoon and You utilized the Maxwell model to define the viscosity of the RBC membrane.

(47) It was discovered that the Maxwell model could represent the stress relaxation and unloading processes of the cell. Furthermore, the reduced flexibility of an RBC under particular situations such as infection is specified, which was unattainable by the Kelvin–Voigt model

(48) when compared to the Maxwell model in the literature. The Yeoh hyperplastic material model was also adapted to predict the nonlinear elasticity property of RBCs with FEM employed to discretize the RBC membrane using shell-type elements. Gracka et al.

(49) developed a numerical CFD model with a finite-volume parallel solver for multiphase blood flow simulation, where an updated Maxwell viscoelasticity model and a Discrete Phase Model are adopted. In the study, the adapted IBM, based on unstructured grids, simulates the flow behavior and shape change of the RBCs through fluid-structure coupling. It was found that the hybrid Euler–Lagrange (E–L) approach

(50) for the development of the multiphase model offered better results in the simulated CFL region in the microchannels.To study the dynamics of individual behaviors of RBCs and the consequent non-Newtonian blood flow, cell-shape-resolved computational models are often adapted. The use of the boundary integral method has become prevalent in minimizing computational expenses, particularly in the exclusive determination of fluid velocity on the surfaces of RBCs, incorporating the option of employing IBM or particle-based techniques. The cell-shaped-resolved method has enabled an examination of cell to cell interactions within complex ambient or pulsatile flow conditions

(51) surrounding RBC membranes. Recently, Rydquist et al.

(52) have looked to integrate statistical information from macroscale simulations to obtain a comprehensive overview of RBC behavior within the immediate proximity of the flow through introduction of respective models characterizing membrane shape definition, tension, bending stresses of RBC membranes.At a macroscopic scale, continuum models have conventionally been adapted for assessing blood flow dynamics through the application of elasticity theory and fluid dynamics. However, particle-based methods are known for their simplicity and adaptability in modeling complex multiscale fluid structures. Meshless methods, such as the boundary element method (BEM), smoothed particle hydrodynamics (SPH), and dissipative particle dynamics (DPD), are often used in particle-based characterization of RBCs and the surrounding fluid. By representing the fluid as discrete particles, meshless methods provide insights into the status and movement of the multiphase fluid. These methods allow for the investigation of cellular structures and microscopic interactions that affect blood rheology. Non-confronting mesh methods like IBM can also be used to couple a fluid solver such as FEM, FVM, or the Lattice Boltzmann Method (LBM) through membrane representation of RBCs. In comparison to conventional CFD methods, LBM has been viewed as a favorable numerical approach for solving the N–S equations and the simulation of multiphase flows. LBM exhibits the notable advantage of being amenable to high-performance parallel computing environments due to its inherently local dynamics. In contrast to DPD and SPH where RBC membranes are modeled as physically interconnected particles, LBM employs the IBM to account for the deformation dynamics of RBCs

(53,54) under shear flows in complex channel geometries.

(54,55) However, it is essential to acknowledge that the utilization of LBM in simulating RBC flows often entails a significant computational overhead, being a primary challenge in this context. Krüger et al.

(56) proposed utilizing LBM as a fluid solver, IBM to couple the fluid and FEM to compute the response of membranes to deformation under immersed fluids. This approach decouples the fluid and membranes but necessitates significant computational effort due to the requirements of both meshes and particles.Despite the accuracy of current blood flow models, simulating complex conditions remains challenging because of the high computational load and cost. Balachandran Nair et al.

(57) suggested a reduced order model of RBC under the framework of DEM, where the RBC is represented by overlapping constituent rigid spheres. The Morse potential force is adapted to account for the RBC aggregation exhibited by cell to cell interactions among RBCs at different distances. Based upon the IBM, the reduced-order RBC model is adapted to simulate blood flow transport for validation under both single and multiple RBCs with a resolved CFD-DEM solver.

(58) In the resolved CFD-DEM model, particle sizes are larger than the grid size for a more accurate computation of the surrounding flow field. A continuous forcing approach is taken to describe the momentum source of the governing equation prior to discretization, which is different from a Direct Forcing Method (DFM).

(59) As no body-conforming moving mesh is required, the continuous forcing approach offers lower complexity and reduced cost when compared to the DFM. Piquet et al.

(60) highlighted the high complexity of the DFM due to its reliance on calculating an additional immersed boundary flux for the velocity field to ensure its divergence-free condition.The fluid–structure interaction (FSI) method has been advocated to connect the dynamic interplay of RBC membranes and fluid plasma within blood flow such as the coupling of continuum–particle interactions. However, such methodology is generally adapted for anatomical configurations such as arteries

(63) where both the structural components and the fluid domain undergo substantial deformation due to the moving boundaries. Due to the scope of the Review being blood flow simulation within microchannels of LOC devices without deformable boundaries, the Review of the FSI method will not be further carried out.In general, three numerical methods are broadly used: mesh-based, particle-based, and hybrid mesh–particle techniques, based on the spatial scale and the fundamental numerical approach, mesh-based methods tend to neglect the effects of individual particles, assuming a continuum and being efficient in terms of time and cost. However, the particle-based approach highlights more of the microscopic and mesoscopic level, where the influence of individual RBCs is considered. A review from Freund et al.

(64) addressed the three numerical methodologies and their respective modeling approaches of RBC dynamics. Given the complex mechanics and the diverse levels of study concerning numerical simulations of blood and cellular flow, a broad spectrum of numerical methods for blood has been subjected to extensive review.

(65) offered an extensive review of the application of the DPD, SPH, and LBM for numerical simulations of RBC, while Rathnayaka et al.

(67) conducted a review of the particle-based numerical modeling for liquid marbles through drawing parallels to the transport of RBCs in microchannels. A comparative analysis between conventional CFD methods and particle-based approaches for cellular and blood flow dynamic simulation can be found under the review by Arabghahestani et al.

(69) offer an overview of both continuum-based models at micro/macroscales and multiscale particle-based models encompassing various length and temporal dimensions. Furthermore, these reviews deliberate upon the potential of coupling continuum-particle methods for blood plasma and RBC modeling. Arciero et al.

(70) investigated various modeling approaches encompassing cellular interactions, such as cell to cell or plasma interactions and the individual cellular phases. A concise overview of the reviews is provided in Table 2 for reference.

Table 2. List of Reviews for Numerical Approaches Employed in Blood Flow Simulation

Capillary driven (CD) flow is a pivotal mechanism in passive microfluidic flow systems

(9) such as the blood circulation system and LOC systems.

(71) CD flow is essentially the movement of a liquid to flow against drag forces, where the capillary effect exerts a force on the liquid at the borders, causing a liquid–air meniscus to flow despite gravity or other drag forces. A capillary pressure drops across the liquid–air interface with surface tension in the capillary radius and contact angle. The capillary effect depends heavily on the interaction between the different properties of surface materials. Different values of contact angles can be manipulated and obtained under varying levels of surface wettability treatments to manipulate the surface properties, resulting in different CD blood delivery rates for medical diagnostic device microchannels. CD flow techniques are appealing for many LOC devices, because they require no external energy. However, due to the passive property of liquid propulsion by capillary forces and the long-term instability of surface treatments on channel walls, the adaptability of CD flow in geometrically complex LOC devices may be limited.

3.2. Theoretical and Numerical Modeling of Capillary Driven Blood Flow

3.2.1. Theoretical Basis and Assumptions of Microfluidic Flow

The study of transport phenomena regarding either blood flow driven by capillary forces or externally applied forces under microfluid systems all demands a comprehensive recognition of the significant differences in flow dynamics between microscale and macroscale. The fundamental assumptions and principles behind fluid transport at the microscale are discussed in this section. Such a comprehension will lay the groundwork for the following analysis of the theoretical basis of capillary forces and their role in blood transport in LOC systems.

At the macroscale, fluid dynamics are often strongly influenced by gravity due to considerable fluid mass. However, the high surface to volume ratio at the microscale shifts the balance toward surface forces (e.g., surface tension and viscous forces), much larger than the inertial force. This difference gives rise to transport phenomena unique to microscale fluid transport, such as the prevalence of laminar flow due to a very low Reynolds number (generally lower than 1). Moreover, the fluid in a microfluidic system is often assumed to be incompressible due to the small flow velocity, indicating constant fluid density in both space and time.Microfluidic flow behaviors are governed by the fundamental principles of mass and momentum conservation, which are encapsulated in the continuity equation and the Navier–Stokes (N–S) equation. The continuity equation describes the conservation of mass, while the N–S equation captures the spatial and temporal variations in velocity, pressure, and other physical parameters. Under the assumption of the negligible influence of gravity in microfluidic systems, the continuity equation and the Eulerian representation of the incompressible N–S equation can be expressed as follows:

∇·𝐮⇀=0∇·�⇀=0

(7)

−∇𝑝+𝜇∇2𝐮⇀+∇·𝝉⇀−𝐅⇀=0−∇�+�∇2�⇀+∇·�⇀−�⇀=0

(8)Here, p is the pressure, u is the fluid viscosity,

𝝉⇀�⇀ represents the stress tensor, and F is the body force exerted by external forces if present.

3.2.2. Theoretical Basis and Modeling of Capillary Force in LOC Systems

The capillary force is often the major driving force to manipulate and transport blood without an externally applied force in LOC systems. Forces induced by the capillary effect impact the free surface of fluids and are represented not directly in the Navier–Stokes equations but through the pressure boundary conditions of the pressure term p. For hydrophilic surfaces, the liquid generally induces a contact angle between 0° and 30°, encouraging the spread and attraction of fluid under a positive cos θ condition. For this condition, the pressure drop becomes positive and generates a spontaneous flow forward. A hydrophobic solid surface repels the fluid, inducing minimal contact. Generally, hydrophobic solids exhibit a contact angle larger than 90°, inducing a negative value of cos θ. Such a value will result in a negative pressure drop and a flow in the opposite direction. The induced contact angle is often utilized to measure the wall exposure of various surface treatments on channel walls where different wettability gradients and surface tension effects for CD flows are established. Contact angles between different interfaces are obtainable through standard values or experimental methods for reference.

(72)For the characterization of the induced force by the capillary effect, the Young–Laplace (Y–L) equation

(73) is widely employed. In the equation, the capillary is considered a pressure boundary condition between the two interphases. Through the Y–L equation, the capillary pressure force can be determined, and subsequently, the continuity and momentum balance equations can be solved to obtain the blood filling rate. Kim et al.

(74) studied the effects of concentration and exposure time of a nonionic surfactant, Silwet L-77, on the performance of a polydimethylsiloxane (PDMS) microchannel in terms of plasma and blood self-separation. The study characterized the capillary pressure force by incorporating the Y–L equation and further evaluated the effects of the changing contact angle due to different levels of applied channel wall surface treatments. The expression of the Y–L equation utilized by Kim et al.

(9)where σ is the surface tension of the liquid and θ

_{b}, θ

_{t}, θ

_{l}, and θ

_{r} are the contact angle values between the liquid and the bottom, top, left, and right walls, respectively. A numerical simulation through Coventor software is performed to evaluate the dynamic changes in the filling rate within the microchannel. The simulation results for the blood filling rate in the microchannel are expressed at a specific time stamp, shown in Figure 2. The results portray an increasing instantaneous filling rate of blood in the microchannel following the decrease in contact angle induced by a higher concentration of the nonionic surfactant treated to the microchannel wall.

When in contact with hydrophilic or hydrophobic surfaces, blood forms a meniscus with a contact angle due to surface tension. The Lucas–Washburn (L–W) equation

(75) is one of the pioneering theoretical definitions for the position of the meniscus over time. In addition, the L–W equation provides the possibility for research to obtain the velocity of the blood formed meniscus through the derivation of the meniscus position. The L–W equation

(10)Here L(t) represents the distance of the liquid driven by the capillary forces. However, the generalized L–W equation solely assumes the constant physical properties from a Newtonian fluid rather than considering the non-Newtonian fluid behavior of blood. Cito et al.

(76) constructed an enhanced version of the L–W equation incorporating the power law to consider the RBC aggregation and the FL effect. The non-Newtonian fluid apparent viscosity under the Power Law model is defined as

𝜇=𝑘·(𝛾˙)𝑛−1�=�·(�˙)�−1

(11)where γ̇ is the strain rate tensor defined as

𝛾˙=12𝛾˙𝑖𝑗𝛾˙𝑗𝑖⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯√�˙=12�˙���˙��. The stress tensor term τ is computed as τ = μγ̇

(12)where k is the flow consistency index and n is the power law index, respectively. The power law index, from the Power Law model, characterizes the extent of the non-Newtonian behavior of blood. Both the consistency and power law index rely on blood properties such as hematocrit, the appearance of the FL effect, the formation of RBC aggregates, etc. The updated L–W equation computes the location and velocity of blood flow caused by capillary forces at specified time points within the LOC devices, taking into account the effects of blood flow characteristics such as RBC aggregation and the FL effect on dynamic blood viscosity.Apart from the blood flow behaviors triggered by inherent blood properties, unique flow conditions driven by capillary forces that are portrayed under different microchannel geometries also hold crucial implications for CD blood delivery. Berthier et al.

(77) studied the spontaneous Concus–Finn condition, the condition to initiate the spontaneous capillary flow within a V-groove microchannel, as shown in Figure 3(a) both experimentally and numerically. Through experimental studies, the spontaneous Concus–Finn filament development of capillary driven blood flow is observed, as shown in Figure 3(b), while the dynamic development of blood flow is numerically simulated through CFD simulation.

Berthier et al.

(77) characterized the contact angle needed for the initiation of the capillary driving force at a zero-inlet pressure, through the half-angle (α) of the V-groove geometry layout, and its relation to the Concus–Finn filament as shown below:

(13)Three possible regimes were concluded based on the contact angle value for the initiation of flow and development of Concus–Finn filament:

𝜃>𝜃1𝜃1>𝜃>𝜃0𝜃0no SCFSCF without a Concus−Finn filamentSCF without a Concus−Finn filament{�>�1no SCF�1>�>�0SCF without a Concus−Finn filament�0SCF without a Concus−Finn filament

(14)Under Newton’s Law, the force balance with low Reynolds and Capillary numbers results in the neglect of inertial terms. The force balance between the capillary forces and the viscous force induced by the channel wall is proposed to derive the analytical fluid velocity. This relation between the two forces offers insights into the average flow velocity and the penetration distance function dependent on time. The apparent blood viscosity is defined by Berthier et al.

(23) given in eq 1. The research used the FLOW-3D program from Flow Science Inc. software, which solves transient, free-surface problems using the FDM in multiple dimensions. The Volume of Fluid (VOF) method

(79) is utilized to locate and track the dynamic extension of filament throughout the advancing interface within the channel ahead of the main flow at three progressing time stamps, as depicted in Figure 3(c).

The utilization of external forces, such as electric fields, has significantly broadened the possibility of manipulating microfluidic flow in LOC systems.

(80) Externally applied electric field forces induce a fluid flow from the movement of ions in fluid terms as the “electro-osmotic flow” (EOF).Unique transport phenomena, such as enhanced flow velocity and flow instability, induced by non-Newtonian fluids, particularly viscoelastic fluids, under EOF, have sparked considerable interest in microfluidic devices with simple or complicated geometries within channels.

(81) However, compared to the study of Newtonian fluids and even other electro-osmotic viscoelastic fluid flows, the literature focusing on the theoretical and numerical modeling of electro-osmotic blood flow is limited due to the complexity of blood properties. Consequently, to obtain a more comprehensive understanding of the complex blood flow behavior under EOF, theoretical and numerical studies of the transport phenomena in the EOF section will be based on the studies of different viscoelastic fluids under EOF rather than that of blood specifically. Despite this limitation, we believe these studies offer valuable insights that can help understand the complex behavior of blood flow under EOF.

4.1. EOF Phenomena

Electro-osmotic flow occurs at the interface between the microchannel wall and bulk phase solution. When in contact with the bulk phase, solution ions are absorbed or dissociated at the solid–liquid interface, resulting in the formation of a charge layer, as shown in Figure 4. This charged channel surface wall interacts with both negative and positive ions in the bulk sample, causing repulsion and attraction forces to create a thin layer of immobilized counterions, known as the Stern layer. The induced electric potential from the wall gradually decreases with an increase in the distance from the wall. The Stern layer potential, commonly termed the zeta potential, controls the intensity of the electrostatic interactions between mobile counterions and, consequently, the drag force from the applied electric field. Next to the Stern layer is the diffuse mobile layer, mainly composed of a mobile counterion. These two layers constitute the “electrical double layer” (EDL), the thickness of which is directly proportional to the ionic strength (concentration) of the bulk fluid. The relationship between the two parameters is characterized by a Debye length (λ

_{D}), expressed as

𝜆𝐷=𝜖𝑘B𝑇2(𝑍𝑒)2𝑐0⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯√��=��B�2(��)2�0

(15)where ϵ is the permittivity of the electrolyte solution, k

_{B} is the Boltzmann constant, T is the electron temperature, Z is the integer valence number, e is the elementary charge, and c

_{0} is the ionic density.

When an electric field is applied perpendicular to the EDL, viscous drag is generated due to the movement of excess ions in the EDL. Electro-osmotic forces can be attributed to the externally applied electric potential (ϕ) and the zeta potential, the system wall induced potential by charged walls (ψ). As illustrated in Figure 4, the majority of ions in the bulk phase have a uniform velocity profile, except for a shear rate condition confined within an extremely thin Stern layer. Therefore, EOF displays a unique characteristic of a “near flat” or plug flow velocity profile, different from the parabolic flow typically induced by pressure-driven microfluidic flow (Hagen–Poiseuille flow). The plug-shaped velocity profile of the EOF possesses a high shear rate above the Stern layer.Overall, the EOF velocity magnitude is typically proportional to the Debye Length (λ

_{D}), zeta potential, and magnitude of the externally applied electric field, while a more viscous liquid reduces the EOF velocity.

4.2. Modeling on Electro-osmotic Viscoelastic Fluid Flow

4.2.1. Theoretical Basis of EOF Mechanisms

The EOF of an incompressible viscoelastic fluid is commonly governed by the continuity and incompressible N–S equations, as shown in eqs 7 and 8, where the stress tensor and the electrostatic force term are coupled. The electro-osmotic body force term F, representing the body force exerted by the externally applied electric force, is defined as

𝐹⇀=𝑝𝐸𝐸⇀�⇀=���⇀, where ρ

_{E} and

𝐸⇀�⇀ are the net electric charge density and the applied external electric field, respectively.Numerous models are established to theoretically study the externally applied electric potential and the system wall induced potential by charged walls. The following Laplace equation, expressed as eq 16, is generally adapted and solved to calculate the externally applied potential (ϕ).

∇2𝜙=0∇2�=0

(16)Ion diffusion under applied electric fields, together with mass transport resulting from convection and diffusion, transports ionic solutions in bulk flow under electrokinetic processes. The Nernst–Planck equation can describe these transport methods, including convection, diffusion, and electro-diffusion. Therefore, the Nernst–Planck equation is used to determine the distribution of the ions within the electrolyte. The electric potential induced by the charged channel walls follows the Poisson–Nernst–Plank (PNP) equation, which can be written as eq 17.

_{i} are the diffusion coefficient, ionic concentration, and ionic valence of the ionic species I, respectively. However, due to the high nonlinearity and numerical stiffness introduced by different lengths and time scales from the PNP equations, the Poisson–Boltzmann (PB) model is often considered the major simplified method of the PNP equation to characterize the potential distribution of the EDL region in microchannels. In the PB model, it is assumed that the ionic species in the fluid follow the Boltzmann distribution. This model is typically valid for steady-state problems where charge transport can be considered negligible, the EDLs do not overlap with each other, and the intrinsic potentials are low. It provides a simplified representation of the potential distribution in the EDL region. The PB equation governing the EDL electric potential distribution is described as

_{0} is the ion bulk concentration, z is the ionic valence, and ε

_{0} is the electric permittivity in the vacuum. Under low electric potential conditions, an even further simplified model to illustrate the EOF phenomena is the Debye–Hückel (DH) model. The DH model is derived by obtaining a charge density term by expanding the exponential term of the Boltzmann equation in a Taylor series.

4.2.2. EOF Modeling for Viscoelastic Fluids

Many studies through numerical modeling were performed to obtain a deeper understanding of the effect exhibited by externally applied electric fields on viscoelastic flow in microchannels under various geometrical designs. Bello et al.

(83) found that methylcellulose solution, a non-Newtonian polymer solution, resulted in stronger electro-osmotic mobility in experiments when compared to the predictions by the Helmholtz–Smoluchowski equation, which is commonly used to define the velocity of EOF of a Newtonian fluid. Being one of the pioneers to identify the discrepancies between the EOF of Newtonian and non-Newtonian fluids, Bello et al. attributed such discrepancies to the presence of a very high shear rate in the EDL, resulting in a change in the orientation of the polymer molecules. Park and Lee

(84) utilized the FVM to solve the PB equation for the characterization of the electric field induced force. In the study, the concept of fractional calculus for the Oldroyd-B model was adapted to illustrate the elastic and memory effects of viscoelastic fluids in a straight microchannel They observed that fluid elasticity and increased ratio of viscoelastic fluid contribution to overall fluid viscosity had a significant impact on the volumetric flow rate and sensitivity of velocity to electric field strength compared to Newtonian fluids. Afonso et al.

(85) derived an analytical expression for EOF of viscoelastic fluid between parallel plates using the DH model to account for a zeta potential condition below 25 mV. The study established the understanding of the electro-osmotic viscoelastic fluid flow under low zeta potential conditions. Apart from the electrokinetic forces, pressure forces can also be coupled with EOF to generate a unique fluid flow behavior within the microchannel. Sousa et al.

(86) analytically studied the flow of a standard viscoelastic solution by combining the pressure gradient force with an externally applied electric force. It was found that, at a near wall skimming layer and the outer layer away from the wall, macromolecules migrating away from surface walls in viscoelastic fluids are observed. In the study, the Phan-Thien Tanner (PTT) constitutive model is utilized to characterize the viscoelastic properties of the solution. The approach is found to be valid when the EDL is much thinner than the skimming layer under an enhanced flow rate. Zhao and Yang

(87) solved the PB equation and Carreau model for the characterization of the EOF mechanism and non-Newtonian fluid respectively through the FEM. The numerical results depict that, different from the EOF of Newtonian fluids, non-Newtonian fluids led to an increase of electro-osmotic mobility for shear thinning fluids but the opposite for shear thickening fluids.Like other fluid transport driving forces, EOF within unique geometrical layouts also portrays unique transport phenomena. Pimenta and Alves

(88) utilized the FVM to perform numerical simulations of the EOF of viscoelastic fluids considering the PB equation and the Oldroyd-B model, in a cross-slot and flow-focusing microdevices. It was found that electroelastic instabilities are formed due to the development of large stresses inside the EDL with streamlined curvature at geometry corners. Bezerra et al.

(89) used the FDM to numerically analyze the vortex formation and flow instability from an electro-osmotic non-Newtonian fluid flow in a microchannel with a nozzle geometry and parallel wall geometry setting. The PNP equation is utilized to characterize the charge motion in the EOF and the PTT model for non-Newtonian flow characterization. A constriction geometry is commonly utilized in blood flow adapted in LOC systems due to the change in blood flow behavior under narrow dimensions in a microchannel. Ji et al.

(90) recently studied the EOF of viscoelastic fluid in a constriction microchannel connected by two relatively big reservoirs on both ends (as seen in Figure 5) filled with the polyacrylamide polymer solution, a viscoelastic fluid, and an incompressible monovalent binary electrolyte solution KCl.

In studying the EOF of viscoelastic fluids, the Oldroyd-B model is often utilized to characterize the polymeric stress tensor and the deformation rate of the fluid. The Oldroyd-B model is expressed as follows:

𝜏=𝜂p𝜆(𝐜−𝐈)�=�p�(�−�)

(19)where η

_{p}, λ, c, and I represent the polymer dynamic viscosity, polymer relaxation time, symmetric conformation tensor of the polymer molecules, and the identity matrix, respectively.A log-conformation tensor approach is taken to prevent convergence difficulty induced by the viscoelastic properties. The conformation tensor (c) in the polymeric stress tensor term is redefined by a new tensor (Θ) based on the natural logarithm of the c. The new tensor is defined as

Θ=ln(𝐜)=𝐑ln(𝚲)𝐑Θ=ln(�)=�ln(�)�

(20)in which Λ is the diagonal matrix and R is the orthogonal matrix.Under the new conformation tensor, the induced EOF of a viscoelastic fluid is governed by the continuity and N–S equations adapting the Oldroyd-B model, which is expressed as

(21)where Ω and B represent the anti-symmetric matrix and the symmetric traceless matrix of the decomposition of the velocity gradient tensor ∇u, respectively. The conformation tensor can be recovered by c = exp(Θ). The PB model and Laplace equation are utilized to characterize the charged channel wall induced potential and the externally applied potential.The governing equations are numerically solved through the FVM by RheoTool,

(42) an open-source viscoelastic EOF solver on the OpenFOAM platform. A SIMPLEC (Semi-Implicit Method for Pressure Linked Equations-Consistent) algorithm was applied to solve the velocity-pressure coupling. The pressure field and velocity field were computed by the PCG (Preconditioned Conjugate Gradient) solver and the PBiCG (Preconditioned Biconjugate Gradient) solver, respectively.Ranging magnitudes of an applied electric field or fluid concentration induce both different streamlines and velocity magnitudes at various locations and times of the microchannel. In the study performed by Ji et al.,

(90) notable fluctuation of streamlines and vortex formation is formed at the upper stream entrance of the constriction as shown in Figure 6(a) and (b), respectively, due to the increase of electrokinetic effect, which is seen as a result of the increase in polymeric stress (τ

_{xx}).

(90) The contraction geometry enhances the EOF velocity within the constriction channel under high E

_{app} condition (600 V/cm). Such phenomena can be attributed to the dependence of electro-osmotic viscoelastic fluid flow on the system wall surface and bulk fluid properties.

As elastic normal stress exceeds the local shear stress, flow instability and vortex formation occur. The induced elastic stress under EOF not only enhances the instability of the flow but often generates an irregular secondary flow leading to strong disturbance.

(92) It is also vital to consider the effect of the constriction layout of microchannels on the alteration of the field strength within the system. The contraction geometry enhances a larger electric field strength compared with other locations of the channel outside the constriction region, resulting in a higher velocity gradient and stronger extension on the polymer within the viscoelastic solution. Following the high shear flow condition, a higher magnitude of stretch for polymer molecules in viscoelastic fluids exhibits larger elastic stresses and enhancement of vortex formation at the region.

(93)As shown in Figure 6(c), significant elastic normal stress occurs at the inlet of the constriction microchannel. Such occurrence of a polymeric flow can be attributed to the dominating elongational flow, giving rise to high deformation of the polymers within the viscoelastic fluid flow, resulting in higher elastic stress from the polymers. Such phenomena at the entrance result in the difference in velocity streamline as circled in Figure 6(d) compared to that of the Newtonian fluid at the constriction entrance in Figure 6(e).

(90) The difference between the Newtonian and polymer solution at the exit, as circled in Figure 6(d) and (e), can be attributed to the extrudate swell effect of polymers

(94) within the viscoelastic fluid flow. The extrudate swell effect illustrates that, as polymers emerge from the constriction exit, they tend to contract in the flow direction and grow in the normal direction, resulting in an extrudate diameter greater than the channel size. The deformation of polymers within the polymeric flow at both the entrance and exit of the contraction channel facilitates the change in shear stress conditions of the flow, leading to the alteration in streamlines of flows for each region.

4.3. EOF Applications in LOC Systems

4.3.1. Mixing in LOC Systems

Rather than relying on the micromixing controlled by molecular diffusion under low Reynolds number conditions, active mixers actively leverage convective instability and vortex formation induced by electro-osmotic flows from alternating current (AC) or direct current (DC) electric fields. Such adaptation is recognized as significant breakthroughs for promotion of fluid mixing in chemical and biological applications such as drug delivery, medical diagnostics, chemical synthesis, and so on.

(95)Many researchers proposed novel designs of electro-osmosis micromixers coupled with numerical simulations in conjunction with experimental findings to increase their understanding of the role of flow instability and vortex formation in the mixing process under electrokinetic phenomena. Matsubara and Narumi

(96) numerically modeled the mixing process in a microchannel with four electrodes on each side of the microchannel wall, which generated a disruption through unstable electro-osmotic vortices. It was found that particle mixing was sensitive to both the convection effect induced by the main and secondary vortex within the micromixer and the change in oscillation frequency caused by the supplied AC voltage when the Reynolds number was varied. Qaderi et al.

(97) adapted the PNP equation to numerically study the effect of the geometry and zeta potential configuration of the microchannel on the mixing process with a combined electro-osmotic pressure driven flow. It was reported that the application of heterogeneous zeta potential configuration enhances the mixing efficiency by around 23% while the height of the hurdles increases the mixing efficiency at most 48.1%. Cho et al.

(98) utilized the PB model and Laplace equation to numerically simulate the electro-osmotic non-Newtonian fluid mixing process within a wavy and block layout of microchannel walls. The Power Law model is adapted to describe the fluid rheological characteristic. It was found that shear-thinning fluids possess a higher volumetric flow rate, which could result in poorer mixing efficiency compared to that of Newtonian fluids. Numerous studies have revealed that flow instability and vortex generation, in particular secondary vortices produced by barriers or greater magnitudes of heterogeneous zeta potential distribution, enhance mixing by increasing bulk flow velocity and reducing flow distance.To better understand the mechanism of disturbance formed in the system due to externally applied forces, known as electrokinetic instability, literature often utilize the Rayleigh (Ra) number,

(22)where γ is the conductivity ratio of the two streams and can be written as

𝛾=𝜎el,H𝜎el,L�=�el,H�el,L. The Ra number characterizes the ratio between electroviscous and electro-osmotic flow. A high Ra

_{v} value often results in good mixing. It is evident that fluid properties such as the conductivity (σ) of the two streams play a key role in the formation of disturbances to enhance mixing in microsystems. At the same time, electrokinetic parameters like the zeta potential (ζ) in the Ra number is critical in the characterization of electro-osmotic velocity and a slip boundary condition at the microchannel wall.To understand the mixing result along the channel, the concentration field can be defined and simulated under the assumption of steady state conditions and constant diffusion coefficient for each of the working fluid within the system through the convection–diffusion equation as below:

∂𝑐𝒊∂𝑡+∇⇀(𝑐𝑖𝑢⇀−𝐷𝑖∇⇀𝑐𝒊)=0∂��∂�+∇⇀(���⇀−��∇⇀��)=0

(23)where c

_{i} is the species concentration of species i and D

_{i} is the diffusion coefficient of the corresponding species.The standard deviation of concentration (σ

_{sd}) can be adapted to evaluate the mixing quality of the system.

(97) The standard deviation for concentration at a specific portion of the channel may be calculated using the equation below:

_{m} are the non-dimensional concentration profile and the mean concentration at the portion, respectively. C* is the non-dimensional concentration and can be calculated as

𝐶∗=𝐶𝐶ref�*=��ref, where C

_{ref} is the reference concentration defined as the bulk solution concentration. The mean concentration profile can be calculated as

𝐶m=∫10(𝐶∗(𝑦∗)d𝑦∗∫10d𝑦∗�m=∫01(�*(�*)d�*∫01d�*. With the standard deviation of concentration, the mixing efficiency

_{sd}_{,0} is the standard derivation of the case of no mixing. The value of the mixing efficiency is typically utilized in conjunction with the simulated flow field and concentration field to explore the effect of geometrical and electrokinetic parameters on the optimization of the mixing results.

Viscoelastic fluids such as blood flow in LOC systems are an essential topic to proceed with diagnostic analysis and research through microdevices in the biomedical and pharmaceutical industries. The complex blood flow behavior is tightly controlled by the viscoelastic characteristics of blood such as the dynamic viscosity and the elastic property of RBCs under various shear rate conditions. Furthermore, the flow behaviors under varied driving forces promote an array of microfluidic transport phenomena that are critical to the management of blood flow and other adapted viscoelastic fluids in LOC systems. This review addressed the blood flow phenomena, the complicated interplay between shear rate and blood flow behaviors, and their numerical modeling under LOC systems through the lens of the viscoelasticity characteristic. Furthermore, a theoretical understanding of capillary forces and externally applied electric forces leads to an in-depth investigation of the relationship between blood flow patterns and the key parameters of the two driving forces, the latter of which is introduced through the lens of viscoelastic fluids, coupling numerical modeling to improve the knowledge of blood flow manipulation in LOC systems. The flow disturbances triggered by the EOF of viscoelastic fluids and their impact on blood flow patterns have been deeply investigated due to their important role and applications in LOC devices. Continuous advancements of various numerical modeling methods with experimental findings through more efficient and less computationally heavy methods have served as an encouraging sign of establishing more accurate illustrations of the mechanisms for multiphase blood and other viscoelastic fluid flow transport phenomena driven by various forces. Such progress is fundamental for the manipulation of unique transport phenomena, such as the generated disturbances, to optimize functionalities offered by microdevices in LOC systems.

The following section will provide further insights into the employment of studied blood transport phenomena to improve the functionality of micro devices adapting LOC technology. A discussion of the novel roles that external driving forces play in microfluidic flow behaviors is also provided. Limitations in the computational modeling of blood flow and electrokinetic phenomena in LOC systems will also be emphasized, which may provide valuable insights for future research endeavors. These discussions aim to provide guidance and opportunities for new paths in the ongoing development of LOC devices that adapt blood flow.

5.2. Future Directions

5.2.1. Electro-osmosis Mixing in LOC Systems

Despite substantial research, mixing results through flow instability and vortex formation phenomena induced by electro-osmotic mixing still deviate from the effective mixing results offered by chaotic mixing results such as those seen in turbulent flows. However, recent discoveries of a mixing phenomenon that is generally observed under turbulent flows are found within electro-osmosis micromixers under low Reynolds number conditions. Zhao

(99) experimentally discovered a rapid mixing process in an AC applied micromixer, where the power spectrum of concentration under an applied voltage of 20 V

_{p-p} induces a −5/3 slope within a frequency range. This value of the slope is considered as the O–C spectrum in macroflows, which is often visible under relatively high Re conditions, such as the Taylor microscale Reynolds number Re > 500 in turbulent flows.

(100) However, the Re value in the studied system is less than 1 at the specific location and applied voltage. A secondary flow is also suggested to occur close to microchannel walls, being attributed to the increase of convective instability within the system.Despite the experimental phenomenon proposed by Zhao et al.,

(99) the range of effects induced by vital parameters of an EOF mixing system on the enhanced mixing results and mechanisms of disturbance generated by the turbulent-like flow instability is not further characterized. Such a gap in knowledge may hinder the adaptability and commercialization of the discovery of micromixers. One of the parameters for further evaluation is the conductivity gradient of the fluid flow. A relatively strong conductivity gradient (5000:1) was adopted in the system due to the conductive properties of the two fluids. The high conductivity gradients may contribute to the relatively large Rayleigh number and differences in EDL layer thickness, resulting in an unusual disturbance in laminar flow conditions and enhanced mixing results. However, high conductivity gradients are not always achievable by the working fluids due to diverse fluid properties. The reliance on turbulent-like phenomena and rapid mixing results in a large conductivity gradient should be established to prevent the limited application of fluids for the mixing system. In addition, the proposed system utilizes distinct zeta potential distributions at the top and bottom walls due to their difference in material choices, which may be attributed to the flow instability phenomena. Further studies should be made on varying zeta potential magnitude and distribution to evaluate their effect on the slip boundary conditions of the flow and the large shear rate condition close to the channel wall of EOF. Such a study can potentially offer an optimized condition in zeta potential magnitude through material choices and geometrical layout of the zeta potential for better mixing results and manipulation of mixing fluid dynamics. The two vital parameters mentioned above can be varied with the aid of numerical simulation to understand the effect of parameters on the interaction between electro-osmotic forces and electroviscous forces. At the same time, the relationship of developed streamlines of the simulated velocity and concentration field, following their relationship with the mixing results, under the impact of these key parameters can foster more insight into the range of impact that the two parameters have on the proposed phenomena and the microfluidic dynamic principles of disturbances.

In addition, many of the current investigations of electrokinetic mixers commonly emphasize the fluid dynamics of mixing for Newtonian fluids, while the utilization of biofluids, primarily viscoelastic fluids such as blood, and their distinctive response under shear forces in these novel mixing processes of LOC systems are significantly less studied. To develop more compatible microdevice designs and efficient mixing outcomes for the biomedical industry, it is necessary to fill the knowledge gaps in the literature on electro-osmotic mixing for biofluids, where properties of elasticity, dynamic viscosity, and intricate relationship with shear flow from the fluid are further considered.

5.2.2. Electro-osmosis Separation in LOC Systems

Particle separation in LOC devices, particularly in biological research and diagnostics, is another area where disturbances may play a significant role in optimization.

(101) Plasma analysis in LOC systems under precise control of blood flow phenomena and blood/plasma separation procedures can detect vital information about infectious diseases from particular antibodies and foreign nucleic acids for medical treatments, diagnostics, and research,

(102) offering more efficient results and simple operating procedures compared to that of the traditional centrifugation method for blood and plasma separation. However, the adaptability of LOC devices for blood and plasma separation is often hindered by microchannel clogging, where flow velocity and plasma yield from LOC devices is reduced due to occasional RBC migration and aggregation at the filtration entrance of microdevices.

(103)It is important to note that the EOF induces flow instability close to microchannel walls, which may provide further solutions to clogging for the separation process of the LOC systems. Mohammadi et al.

(104) offered an anti-clogging effect of RBCs at the blood and plasma separating device filtration entry, adjacent to the surface wall, through RBC disaggregation under high shear rate conditions generated by a forward and reverse EOF direction.

Further theoretical and numerical research can be conducted to characterize the effect of high shear rate conditions near microchannel walls toward the detachment of binding blood cells on surfaces and the reversibility of aggregation. Through numerical modeling with varying electrokinetic parameters to induce different degrees of disturbances or shear conditions at channel walls, it may be possible to optimize and better understand the process of disrupting the forces that bind cells to surface walls and aggregated cells at filtration pores. RBCs that migrate close to microchannel walls are often attracted by the adhesion force between the RBC and the solid surface originating from the van der Waals forces. Following RBC migration and attachment by adhesive forces adjacent to the microchannel walls as shown in Figure 7, the increase in viscosity at the region causes a lower shear condition and encourages RBC aggregation (cell–cell interaction), which clogs filtering pores or microchannels and reduces flow velocity at filtration region. Both the impact that shear forces and disturbances may induce on cell binding forces with surface walls and other cells leading to aggregation may suggest further characterization. Kinetic parameters such as activation energy and the rate-determining step for cell binding composition attachment and detachment should be considered for modeling the dynamics of RBCs and blood flows under external forces in LOC separation devices.

5.2.3. Relationship between External Forces and Microfluidic Systems

In blood flow, a thicker CFL suggests a lower blood viscosity, suggesting a complex relationship between shear stress and shear rate, affecting the blood viscosity and blood flow. Despite some experimental and numerical studies on electro-osmotic non-Newtonian fluid flow, limited literature has performed an in-depth investigation of the role that applied electric forces and other external forces could play in the process of CFL formation. Additional studies on how shear rates from external forces affect CFL formation and microfluidic flow dynamics can shed light on the mechanism of the contribution induced by external driving forces to the development of a separate phase of layer, similar to CFL, close to the microchannel walls and distinct from the surrounding fluid within the system, then influencing microfluidic flow dynamics.One of the mechanisms of phenomena to be explored is the formation of the Exclusion Zone (EZ) region following a “Self-Induced Flow” (SIF) phenomenon discovered by Li and Pollack,

(106) as shown in Figure 8(a) and (b), respectively. A spontaneous sustained axial flow is observed when hydrophilic materials are immersed in water, resulting in the buildup of a negative layer of charges, defined as the EZ, after water molecules absorb infrared radiation (IR) energy and break down into H and OH

^{+}^{–}.

Despite the finding of such a phenomenon, the specific mechanism and role of IR energy have yet to be defined for the process of EZ development. To further develop an understanding of the role of IR energy in such phenomena, a feasible study may be seen through the lens of the relationships between external forces and microfluidic flow. In the phenomena, the increase of SIF velocity under a rise of IR radiation resonant characteristics is shown in the participation of the external electric field near the microchannel walls under electro-osmotic viscoelastic fluid flow systems. The buildup of negative charges at the hydrophilic surfaces in EZ is analogous to the mechanism of electrical double layer formation. Indeed, research has initiated the exploration of the core mechanisms for EZ formation through the lens of the electrokinetic phenomena.

(107) Such a similarity of the role of IR energy and the transport phenomena of SIF with electrokinetic phenomena paves the way for the definition of the unknown SIF phenomena and EZ formation. Furthermore, Li and Pollack

(106) suggest whether CFL formation might contribute to a SIF of blood using solely IR radiation, a commonly available source of energy in nature, as an external driving force. The proposition may be proven feasible with the presence of the CFL region next to the negatively charged hydrophilic endothelial glycocalyx layer, coating the luminal side of blood vessels.

(108) Further research can dive into the resonating characteristics between the formation of the CFL region next to the hydrophilic endothelial glycocalyx layer and that of the EZ formation close to hydrophilic microchannel walls. Indeed, an increase in IR energy is known to rapidly accelerate EZ formation and SIF velocity, depicting similarity to the increase in the magnitude of electric field forces and greater shear rates at microchannel walls affecting CFL formation and EOF velocity. Such correlation depicts a future direction in whether SIF blood flow can be observed and characterized theoretically further through the lens of the relationship between blood flow and shear forces exhibited by external energy.

The intricate link between the CFL and external forces, more specifically the externally applied electric field, can receive further attention to provide a more complete framework for the mechanisms between IR radiation and EZ formation. Such characterization may also contribute to a greater comprehension of the role IR can play in CFL formation next to the endothelial glycocalyx layer as well as its role as a driving force to propel blood flow, similar to the SIF, but without the commonly assumed pressure force from heart contraction as a source of driving force.

5.3. Challenges

Although there have been significant improvements in blood flow modeling under LOC systems over the past decade, there are still notable constraints that may require special attention for numerical simulation applications to benefit the adaptability of the designs and functionalities of LOC devices. Several points that require special attention are mentioned below:

1.

The majority of CFD models operate under the relationship between the viscoelasticity of blood and the shear rate conditions of flow. The relative effect exhibited by the presence of highly populated RBCs in whole blood and their forces amongst the cells themselves under complex flows often remains unclearly defined. Furthermore, the full range of cell populations in whole blood requires a much more computational load for numerical modeling. Therefore, a vital goal for future research is to evaluate a reduced modeling method where the impact of cell–cell interaction on the viscoelastic property of blood is considered.

2.

Current computational methods on hemodynamics rely on continuum models based upon non-Newtonian rheology at the macroscale rather than at molecular and cellular levels. Careful considerations should be made for the development of a constructive framework for the physical and temporal scales of micro/nanoscale systems to evaluate the intricate relationship between fluid driving forces, dynamic viscosity, and elasticity.

3.

Viscoelastic fluids under the impact of externally applied electric forces often deviate from the assumptions of no-slip boundary conditions due to the unique flow conditions induced by externally applied forces. Furthermore, the mechanism of vortex formation and viscoelastic flow instability at laminar flow conditions should be better defined through the lens of the microfluidic flow phenomenon to optimize the prediction of viscoelastic flow across different geometrical layouts. Mathematical models and numerical methods are needed to better predict such disturbance caused by external forces and the viscoelasticity of fluids at such a small scale.

4.

Under practical situations, zeta potential distribution at channel walls frequently deviates from the common assumption of a constant distribution because of manufacturing faults or inherent surface charges prior to the introduction of electrokinetic influence. These discrepancies frequently lead to inconsistent surface potential distribution, such as excess positive ions at relatively more negatively charged walls. Accordingly, unpredicted vortex formation and flow instability may occur. Therefore, careful consideration should be given to these discrepancies and how they could trigger the transport process and unexpected results of a microdevice.

Zhe Chen – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China; Email: zaccooky@sjtu.edu.cn

Bo Ouyang – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China; Email: bouy93@sjtu.edu.cn

Zheng-Hong Luo – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China; https://orcid.org/0000-0001-9011-6020; Email: luozh@sjtu.edu.cn

Authors

Bin-Jie Lai – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China; https://orcid.org/0009-0002-8133-5381

Li-Tao Zhu – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China; https://orcid.org/0000-0001-6514-8864

NotesThe authors declare no competing financial interest.

This work was supported by the National Natural Science Foundation of China (No. 22238005) and the Postdoctoral Research Foundation of China (No. GZC20231576).

the field of technological and scientific study that investigates fluid flow in channels with dimensions between 1 and 1000 μm

Lab-on-a-Chip Technology

the field of research and technological development aimed at integrating the micro/nanofluidic characteristics to conduct laboratory processes on handheld devices

Computational Fluid Dynamics (CFD)

the method utilizing computational abilities to predict physical fluid flow behaviors mathematically through solving the governing equations of corresponding fluid flows

Shear Rate

the rate of change in velocity where one layer of fluid moves past the adjacent layer

Viscoelasticity

the property holding both elasticity and viscosity characteristics relying on the magnitude of applied shear stress and time-dependent strain

Electro-osmosis

the flow of fluid under an applied electric field when charged solid surface is in contact with the bulk fluid

Vortex

the rotating motion of a fluid revolving an axis line

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웨어의 두 가지 서로 다른 배열(즉, 직선형 웨어와 직사각형 미로 웨어)을 사용하여 웨어 모양, 웨어 간격, 웨어의 오리피스 존재, 흐름 영역에 대한 바닥 경사와 같은 기하학적 매개변수의 영향을 평가했습니다.

유량과 수심의 관계, 수심 평균 속도의 변화와 분포, 난류 특성, 어도에서의 에너지 소산. 흐름 조건에 미치는 영향을 조사하기 위해 FLOW-3D® 소프트웨어를 사용하여 전산 유체 역학 시뮬레이션을 수행했습니다.

수치 모델은 계산된 표면 프로파일과 속도를 문헌의 실험적으로 측정된 값과 비교하여 검증되었습니다. 수치 모델과 실험 데이터의 결과, 급락유동의 표면 프로파일과 표준화된 속도 프로파일에 대한 평균 제곱근 오차와 평균 절대 백분율 오차가 각각 0.014m와 3.11%로 나타나 수치 모델의 능력을 확인했습니다.

수영장과 둑의 흐름 특성을 예측합니다. 각 모델에 대해 L/B = 1.83(L: 웨어 거리, B: 수로 폭) 값에서 급락 흐름이 발생할 수 있고 L/B = 0.61에서 스트리밍 흐름이 발생할 수 있습니다. 직사각형 미로보 모델은 기존 모델보다 무차원 방류량(Q+)이 더 큽니다.

수중 흐름의 기존 보와 직사각형 미로 보의 경우 Q는 각각 1.56과 1.47h에 비례합니다(h: 보 위 수심). 기존 웨어의 풀 내 평균 깊이 속도는 직사각형 미로 웨어의 평균 깊이 속도보다 높습니다.

그러나 주어진 방류량, 바닥 경사 및 웨어 간격에 대해 난류 운동 에너지(TKE) 및 난류 강도(TI) 값은 기존 웨어에 비해 직사각형 미로 웨어에서 더 높습니다. 기존의 웨어는 직사각형 미로 웨어보다 에너지 소산이 더 낮습니다.

더 낮은 TKE 및 TI 값은 미로 웨어 상단, 웨어 하류 벽 모서리, 웨어 측벽과 채널 벽 사이에서 관찰되었습니다. 보와 바닥 경사면 사이의 거리가 증가함에 따라 평균 깊이 속도, 난류 운동 에너지의 평균값 및 난류 강도가 증가하고 수영장의 체적 에너지 소산이 감소했습니다.

둑에 개구부가 있으면 평균 깊이 속도와 TI 값이 증가하고 풀 내에서 가장 높은 TKE 범위가 감소하여 두 모델 모두에서 물고기를 위한 휴식 공간이 더 넓어지고(TKE가 낮아짐) 에너지 소산율이 감소했습니다.

Two different arrangements of the weir (i.e., straight weir and rectangular labyrinth weir) were used to evaluate the effects of geometric parameters such as weir shape, weir spacing, presence of an orifice at the weir, and bed slope on the flow regime and the relationship between discharge and depth, variation and distribution of depth-averaged velocity, turbulence characteristics, and energy dissipation at the fishway. Computational fluid dynamics simulations were performed using FLOW-3D® software to examine the effects on flow conditions. The numerical model was validated by comparing the calculated surface profiles and velocities with experimentally measured values from the literature. The results of the numerical model and experimental data showed that the root-mean-square error and mean absolute percentage error for the surface profiles and normalized velocity profiles of plunging flows were 0.014 m and 3.11%, respectively, confirming the ability of the numerical model to predict the flow characteristics of the pool and weir. A plunging flow can occur at values of L/B = 1.83 (L: distance of the weir, B: width of the channel) and streaming flow at L/B = 0.61 for each model. The rectangular labyrinth weir model has larger dimensionless discharge values (Q+) than the conventional model. For the conventional weir and the rectangular labyrinth weir at submerged flow, Q is proportional to 1.56 and 1.47h, respectively (h: the water depth above the weir). The average depth velocity in the pool of a conventional weir is higher than that of a rectangular labyrinth weir. However, for a given discharge, bed slope, and weir spacing, the turbulent kinetic energy (TKE) and turbulence intensity (TI) values are higher for a rectangular labyrinth weir compared to conventional weir. The conventional weir has lower energy dissipation than the rectangular labyrinth weir. Lower TKE and TI values were observed at the top of the labyrinth weir, at the corner of the wall downstream of the weir, and between the side walls of the weir and the channel wall. As the distance between the weirs and the bottom slope increased, the average depth velocity, the average value of turbulent kinetic energy and the turbulence intensity increased, and the volumetric energy dissipation in the pool decreased. The presence of an opening in the weir increased the average depth velocity and TI values and decreased the range of highest TKE within the pool, resulted in larger resting areas for fish (lower TKE), and decreased the energy dissipation rates in both models.

1 Introduction

Artificial barriers such as detour dams, weirs, and culverts in lakes and rivers prevent fish from migrating and completing the upstream and downstream movement cycle. This chain is related to the life stage of the fish, its location, and the type of migration. Several riverine fish species instinctively migrate upstream for spawning and other needs. Conversely, downstream migration is a characteristic of early life stages [1]. A fish ladder is a waterway that allows one or more fish species to cross a specific obstacle. These structures are constructed near detour dams and other transverse structures that have prevented such migration by allowing fish to overcome obstacles [2]. The flow pattern in fish ladders influences safe and comfortable passage for ascending fish. The flow’s strong turbulence can reduce the fish’s speed, injure them, and delay or prevent them from exiting the fish ladder. In adult fish, spawning migrations are usually complex, and delays are critical to reproductive success [3].

Various fish ladders/fishways include vertical slots, denil, rock ramps, and pool weirs [1]. The choice of fish ladder usually depends on many factors, including water elevation, space available for construction, and fish species. Pool and weir structures are among the most important fish ladders that help fish overcome obstacles in streams or rivers and swim upstream [1]. Because they are easy to construct and maintain, this type of fish ladder has received considerable attention from researchers and practitioners. Such a fish ladder consists of a sloping-floor channel with series of pools directly separated by a series of weirs [4]. These fish ladders, with or without underwater openings, are generally well-suited for slopes of 10% or less [1, 2]. Within these pools, flow velocities are low and provide resting areas for fish after they enter the fish ladder. After resting in the pools, fish overcome these weirs by blasting or jumping over them [2]. There may also be an opening in the flooded portion of the weir through which the fish can swim instead of jumping over the weir. Design parameters such as the length of the pool, the height of the weir, the slope of the bottom, and the water discharge are the most important factors in determining the hydraulic structure of this type of fish ladder [3]. The flow over the weir depends on the flow depth at a given slope S0 and the pool length, either “plunging” or “streaming.” In plunging flow, the water column h over each weir creates a water jet that releases energy through turbulent mixing and diffusion mechanisms [5]. The dimensionless discharges for plunging (Q+) and streaming (Q*) flows are shown in Fig. 1, where Q is the total discharge, B is the width of the channel, w is the weir height, S_{0} is the slope of the bottom, h is the water depth above the weir, d is the flow depth, and g is the acceleration due to gravity. The maximum velocity occurs near the top of the weir for plunging flow. At the water’s surface, it drops to about half [6].

Extensive experimental studies have been conducted to investigate flow patterns for various physical geometries (i.e., bed slope, pool length, and weir height) [2]. Guiny et al. [7] modified the standard design by adding vertical slots, orifices, and weirs in fishways. The efficiency of the orifices and vertical slots was related to the velocities at their entrances. In the laboratory experiments of Yagci [8], the three-dimensional (3D) mean flow and turbulence structure of a pool weir fishway combined with an orifice and a slot is investigated. It is shown that the energy dissipation per unit volume and the discharge have a linear relationship.

Considering the beneficial characteristics reported in the limited studies of researchers on the labyrinth weir in the pool-weir-type fishway, and knowing that the characteristics of flow in pool-weir-type fishways are highly dependent on the geometry of the weir, an alternative design of the rectangular labyrinth weir instead of the straight weirs in the pool-weir-type fishway is investigated in this study [7, 9]. Kim [10] conducted experiments to compare the hydraulic characteristics of three different weir types in a pool-weir-type fishway. The results show that a straight, rectangular weir with a notch is preferable to a zigzag or trapezoidal weir. Studies on natural fish passes show that pass ability can be improved by lengthening the weir’s crest [7]. Zhong et al. [11] investigated the semi-rigid weir’s hydraulic performance in the fishway’s flow field with a pool weir. The results showed that this type of fishway performed better with a lower invert slope and a smaller radius ratio but with a larger pool spacing.

Considering that an alternative method to study the flow characteristics in a fishway with a pool weir is based on numerical methods and modeling from computational fluid dynamics (CFD), which can easily change the geometry of the fishway for different flow fields, this study uses the powerful package CFD and the software FLOW-3D to evaluate the proposed weir design and compare it with the conventional one to extend the application of the fishway. The main objective of this study was to evaluate the hydraulic performance of the rectangular labyrinth pool and the weir with submerged openings in different hydraulic configurations. The primary objective of creating a new weir configuration for suitable flow patterns is evaluated based on the swimming capabilities of different fish species. Specifically, the following questions will be answered: (a) How do the various hydraulic and geometric parameters relate to the effects of water velocity and turbulence, expressed as turbulent kinetic energy (TKE) and turbulence intensity (TI) within the fishway, i.e., are conventional weirs more affected by hydraulics than rectangular labyrinth weirs? (b) Which weir configurations have the greatest effect on fish performance in the fishway? (c) In the presence of an orifice plate, does the performance of each weir configuration differ with different weir spacing, bed gradients, and flow regimes from that without an orifice plate?

2 Materials and Methods

2.1 Physical Model Configuration

This paper focuses on Ead et al. [6]’s laboratory experiments as a reference, testing ten pool weirs (Fig. 2). The experimental flume was 6 m long, 0.56 m wide, and 0.6 m high, with a bottom slope of 10%. Field measurements were made at steady flow with a maximum flow rate of 0.165 m^{3}/s. Discharge was measured with magnetic flow meters in the inlets and water level with point meters (see Ead et al. [6]. for more details). Table 1 summarizes the experimental conditions considered for model calibration in this study.

Table 1 Experimental conditions considered for calibration

Computational fluid dynamics (CFD) simulations were performed using FLOW-3D® v11.2 to validate a series of experimental liner pool weirs by Ead et al. [6] and to investigate the effects of the rectangular labyrinth pool weir with an orifice. The dimensions of the channel and data collection areas in the numerical models are the same as those of the laboratory model. Two types of pool weirs were considered: conventional and labyrinth. The proposed rectangular labyrinth pool weirs have a symmetrical cross section and are sized to fit within the experimental channel. The conventional pool weir model had a pool length of l = 0.685 and 0.342 m, a weir height of w = 0.141 m, a weir width of B = 0.56 m, and a channel slope of S_{0} = 5 and 10%. The rectangular labyrinth weirs have the same front width as the offset, i.e., a = b = c = 0.186 m. A square underwater opening with a width of 0.05 m and a depth of 0.05 m was created in the middle of the weir. The weir configuration considered in the present study is shown in Fig. 3.

2.3 Governing Equations

FLOW-3D® software solves the Navier–Stokes–Reynolds equations for three-dimensional analysis of incompressible flows using the fluid-volume method on a gridded domain. FLOW -3D® uses an advanced free surface flow tracking algorithm (TruVOF) developed by Hirt and Nichols [12], where fluid configurations are defined in terms of a VOF function F (x, y, z, t). In this case, F (fluid fraction) represents the volume fraction occupied by the fluid: F = 1 in cells filled with fluid and F = 0 in cells without fluid (empty areas) [4, 13]. The free surface area is at an intermediate value of F. (Typically, F = 0.5, but the user can specify a different intermediate value.) The equations in Cartesian coordinates (x, y, z) applicable to the model are as follows:

�f∂�∂�+∂(���x)∂�+∂(���y)∂�+∂(���z)∂�=�SOR

(1)

∂�∂�+1�f(��x∂�∂�+��y∂�∂�+��z∂�∂�)=−1�∂�∂�+�x+�x

(2)

∂�∂�+1�f(��x∂�∂�+��y∂�∂�+��z∂�∂�)=−1�∂�∂�+�y+�y

(3)

∂�∂�+1�f(��x∂�∂�+��y∂�∂�+��z∂�∂�)=−1�∂�∂�+�z+�z

(4)

where (u, v, w) are the velocity components, (A_{x}, A_{y}, A_{z}) are the flow area components, (G_{x}, G_{y}, G_{z}) are the mass accelerations, and (f_{x}, f_{y}, f_{z}) are the viscous accelerations in the directions (x, y, z), ρ is the fluid density, R_{SOR} is the spring term, V_{f} is the volume fraction associated with the flow, and P is the pressure. The k–ε turbulence model (RNG) was used in this study to solve the turbulence of the flow field. This model is a modified version of the standard k–ε model that improves performance. The model is a two-equation model; the first equation (Eq. 5) expresses the turbulence’s energy, called turbulent kinetic energy (k) [14]. The second equation (Eq. 6) is the turbulent dissipation rate (ε), which determines the rate of dissipation of kinetic energy [15]. These equations are expressed as follows Dasineh et al. [4]:

In these equations, k is the turbulent kinetic energy, ε is the turbulent energy consumption rate, G_{k} is the generation of turbulent kinetic energy by the average velocity gradient, with empirical constants α_{ε} = α_{k} = 1.39, C_{1ε} = 1.42, and C_{2ε} = 1.68, eff is the effective viscosity, μ_{eff} = μ + μ_{t} [15]. Here, μ is the hydrodynamic density coefficient, and μ_{t} is the turbulent density of the fluid.

2.4 Meshing and the Boundary Conditions in the Model Setup

The numerical area is divided into three mesh blocks in the X-direction. The meshes are divided into different sizes, a containing mesh block for the entire spatial domain and a nested block with refined cells for the domain of interest. Three different sizes were selected for each of the grid blocks. By comparing the accuracy of their results based on the experimental data, the reasonable mesh for the solution domain was finally selected. The convergence index method (GCI) evaluated the mesh sensitivity analysis. Based on this method, many researchers, such as Ahmadi et al. [16] and Ahmadi et al. [15], have studied the independence of numerical results from mesh size. Three different mesh sizes with a refinement ratio (r) of 1.33 were used to perform the convergence index method. The refinement ratio is the ratio between the larger and smaller mesh sizes (r = G_{coarse}/G_{fine}). According to the recommendation of Celik et al. [17], the recommended number for the refinement ratio is 1.3, which gives acceptable results. Table 2 shows the characteristics of the three mesh sizes selected for mesh sensitivity analysis.Table 2 Characteristics of the meshes tested in the convergence analysis

The results of u_{1} = u_{max} (u_{1} = velocity component along the x_{1} axis and u_{max} = maximum velocity of u_{1} in a section perpendicular to the invert of the fishway) at Q = 0.035 m^{3}/s, × 1/l = 0.66, and Y_{1}/b = 0 in the pool of conventional weir No. 4, obtained from the output results of the software, were used to evaluate the accuracy of the calculation range. As shown in Fig. 4, x_{1} = the distance from a given weir in the x-direction, Y_{1} = the water depth measured in the y-direction, Y_{0} = the vertical distance in the Cartesian coordinate system, h = the water column at the crest, b = the distance between the two points of maximum velocity u_{max} and zero velocity, and l = the pool length.

The apparent index of convergence (p) in the GCI method is calculated as follows:

�=ln(�3−�2)(�2−�1)/ln(�)

(7)

f_{1}, f_{2}, and f_{3} are the hydraulic parameters obtained from the numerical simulation (f_{1} corresponds to the small mesh), and r is the refinement ratio. The following equation defines the convergence index of the fine mesh:

GCIfine=1.25|ε|��−1

(8)

Here, ε = (f_{2} − f_{1})/f_{1} is the relative error, and f_{2} and f_{3} are the values of hydraulic parameters considered for medium and small grids, respectively. GCI_{12} and GCI_{23} dimensionless indices can be calculated as:

GCI12=1.25|�2−�1�1|��−1

(9)

Then, the independence of the network is preserved. The convergence index of the network parameters obtained by Eqs. (7)–(9) for all three network variables is shown in Table 3. Since the GCI values for the smaller grid (GCI_{12}) are lower compared to coarse grid (GCI_{23}), it can be concluded that the independence of the grid is almost achieved. No further change in the grid size of the solution domain is required. The calculated values (GCI_{23}/r^{p}GCI_{12}) are close to 1, which shows that the numerical results obtained are within the convergence range. As a result, the meshing of the solution domain consisting of a block mesh with a mesh size of 0.012 m and a block mesh within a larger block mesh with a mesh size of 0.009 m was selected as the optimal mesh (Fig. 5).Table 3 GCI calculation

The boundary conditions applied to the area are shown in Fig. 6. The boundary condition of specific flow rate (volume flow rate-Q) was used for the inlet of the flow. For the downstream boundary, the flow output (outflow-O) condition did not affect the flow in the solution area. For the Z_{max} boundary, the specified pressure boundary condition was used along with the fluid fraction = 0 (P). This type of boundary condition considers free surface or atmospheric pressure conditions (Ghaderi et al. [19]). The wall boundary condition is defined for the bottom of the channel, which acts like a virtual wall without friction (W). The boundary between mesh blocks and walls were considered a symmetrical condition (S).

The convergence of the steady-state solutions was controlled during the simulations by monitoring the changes in discharge at the inlet boundary conditions. Figure 7 shows the time series plots of the discharge obtained from the Model A for the three main discharges from the numerical results. The 8 s to reach the flow equilibrium is suitable for the case of the fish ladder with pool and weir. Almost all discharge fluctuations in the models are insignificant in time, and the flow has reached relative stability. The computation time for the simulations was between 6 and 8 h using a personal computer with eight cores of a CPU (Intel Core i7-7700K @ 4.20 GHz and 16 GB RAM).

3 Results

3.1 Verification of Numerical Results

Quantitative outcomes, including free surface and normalized velocity profiles obtained using FLOW-3D software, were reviewed and compared with the results of Ead et al. [6]. The fourth pool was selected to present the results and compare the experiment and simulation. For each quantity, the percentage of mean absolute error (MAPE (%)) and root-mean-square error (RMSE) are calculated. Equations (10) and (11) show the method used to calculate the errors.

MAPE(%)100×1�∑1�|�exp−�num�exp|

(10)

RMSE(−)1�∑1�(�exp−�num)2

(11)

Here, X_{exp} is the value of the laboratory data, X_{num} is the numerical data value, and n is the amount of data. As shown in Fig. 8, let x_{1} = distance from a given weir in the x-direction and Y_{1} = water depth in the y-direction from the bottom. The trend of the surface profiles for each of the numerical results is the same as that of the laboratory results. The surface profiles of the plunging flows drop after the flow enters and then rises to approach the next weir. The RMSE and MAPE error values for Model A are 0.014 m and 3.11%, respectively, indicating acceptable agreement between numerical and laboratory results. Figure 9 shows the velocity vectors and plunging flow from the numerical results, where x and y are horizontal and vertical to the flow direction, respectively. It can be seen that the jet in the fish ladder pool has a relatively high velocity. The two vortices, i.e., the enclosed vortex rotating clockwise behind the weir and the surface vortex rotating counterclockwise above the jet, are observed for the regime of incident flow. The point where the jet meets the fish passage bed is shown in the figure. The normalized velocity profiles upstream and downstream of the impact points are shown in Fig. 10. The figure shows that the numerical results agree well with the experimental data of Ead et al. [6].

3.2 Flow Regime and Discharge-Depth Relationship

Depending on the geometric shape of the fishway, including the distance of the weir, the slope of the bottom, the height of the weir, and the flow conditions, the flow regime in the fishway is divided into three categories: dipping, transitional, and flow regimes [4]. In the plunging flow regime, the flow enters the pool through the weir, impacts the bottom of the fishway, and forms a hydraulic jump causing two eddies [2, 20]. In the streamwise flow regime, the surface of the flow passing over the weir is almost parallel to the bottom of the channel. The transitional regime has intermediate flow characteristics between the submerged and flow regimes. To predict the flow regime created in the fishway, Ead et al. [6] proposed two dimensionless parameters, Q_{t}* and L/w, where Q_{t}* is the dimensionless discharge, L is the distance between weirs, and w is the height of the weir:

��∗=���0���

(12)

Q is the total discharge, B is the width of the channel, S_{0} is the slope of the bed, and g is the gravity acceleration. Figure 11 shows different ranges for each flow regime based on the slope of the bed and the distance between the pools in this study. The results of Baki et al. [21], Ead et al. [6] and Dizabadi et al. [22] were used for this comparison. The distance between the pools affects the changes in the regime of the fish ladder. So, if you decrease the distance between weirs, the flow regime more likely becomes. This study determined all three flow regimes in a fish ladder. When the corresponding range of Q_{t}* is less than 0.6, the flow regime can dip at values of L/B = 1.83. If the corresponding range of Q_{t}* is greater than 0.5, transitional flow may occur at L/B = 1.22. On the other hand, when Q_{t}* is greater than 1, streamwise flow can occur at values of L/B = 0.61. These observations agree well with the results of Baki et al. [21], Ead et al. [6] and Dizabadi et al. [22].

For plunging flows, another dimensionless discharge (Q+) versus h/w given by Ead et al. [6] was used for further evaluation:

�+=��ℎ�ℎ=23�d�

(13)

where h is the water depth above the weir, and C_{d} is the discharge coefficient. Figure 12a compares the numerical and experimental results of Ead et al. [6]. In this figure, Rehbock’s empirical equation is used to estimate the discharge coefficient of Ead et al. [6].

�d=0.57+0.075ℎ�

(14)

The numerical results for the conventional weir (Model A) and the rectangular labyrinth weir (Model B) of this study agree well with the laboratory results of Ead et al. [6]. When comparing models A and B, it is also found that a rectangular labyrinth weir has larger Q + values than the conventional weir as the length of the weir crest increases for a given channel width and fixed headwater elevation. In Fig. 12b, Models A and B’s flow depth plot shows the plunging flow regime. The power trend lines drawn through the data are the best-fit lines. The data shown in Fig. 12b are for different bed slopes and weir geometries. For the conventional weir and the rectangular labyrinth weir at submerged flow, Q can be assumed to be proportional to 1.56 and 1.47h, respectively. In the results of Ead et al. [6], Q is proportional to 1.5h. If we assume that the flow through the orifice is Q_{o} and the total outflow is Q, the change in the ratio of Q_{o}/Q to total outflow for models A and B can be shown in Fig. 13. For both models, the flow through the orifice decreases as the total flow increases. A logarithmic trend line was also found between the total outflow and the dimensionless ratio Q_{o}/Q.

3.3 Depth-Averaged Velocity Distributions

To ensure that the target fish species can pass the fish ladder with maximum efficiency, the average velocity in the fish ladder should be low enough [4]. Therefore, the average velocity in depth should be as much as possible below the critical swimming velocities of the target fishes at a constant flow depth in the pool [20]. The contour plot of depth-averaged velocity was used instead of another direction, such as longitudinal velocity because fish are more sensitive to depth-averaged flow velocity than to its direction under different hydraulic conditions. Figure 14 shows the distribution of depth-averaged velocity in the pool for Models A and B in two cases with and without orifice plates. Model A’s velocity within the pool differs slightly in the spanwise direction. However, no significant variation in velocity was observed. The flow is gradually directed to the sides as it passes through the rectangular labyrinth weir. This increases the velocity at the sides of the channel. Therefore, the high-velocity zone is located at the sides. The low velocity is in the downstream apex of the weir. This area may be suitable for swimming target fish. The presence of an opening in the weir increases the flow velocity at the opening and in the pool’s center, especially in Model A. The flow velocity increase caused by the models’ opening varied from 7.7 to 12.48%. Figure 15 illustrates the effect of the inverted slope on the averaged depth velocity distribution in the pool at low and high discharge. At constant discharge, flow velocity increases with increasing bed slope. In general, high flow velocity was found in the weir toe sidewall and the weir and channel sidewalls.

On the other hand, for a constant bed slope, the high-velocity area of the pool increases due to the increase in runoff. For both bed slopes and different discharges, the most appropriate path for fish to travel from upstream to downstream is through the middle of the cross section and along the top of the rectangular labyrinth weirs. The maximum dominant velocities for Model B at S_{0} = 5% were 0.83 and 1.01 m/s; at S_{0} = 10%, they were 1.12 and 1.61 m/s at low and high flows, respectively. The low mean velocities for the same distance and S_{0} = 5 and 10% were 0.17 and 0.26 m/s, respectively.

Figure 16 shows the contour of the averaged depth velocity for various distances from the weir at low and high discharge. The contour plot shows a large variation in velocity within short distances from the weir. At L/B = 0.61, velocities are low upstream and downstream of the top of the weir. The high velocities occur in the side walls of the weir and the channel. At L/B = 1.22, the low-velocity zone displaces the higher velocity in most of the pool. Higher velocities were found only on the sides of the channel. As the discharge increases, the velocity zone in the pool becomes wider. At L/B = 1.83, there is an area of higher velocities only upstream of the crest and on the sides of the weir. At high discharge, the prevailing maximum velocities for L/B = 0.61, 1.22, and 1.83 were 1.46, 1.65, and 1.84 m/s, respectively. As the distance between weirs increases, the range of maximum velocity increases.

On the other hand, the low mean velocity for these distances was 0.27, 0.44, and 0.72 m/s, respectively. Thus, the low-velocity zone decreases with increasing distance between weirs. Figure 17 shows the pattern distribution of streamlines along with the velocity contour at various distances from the weir for Q = 0.05 m^{3}/s. A stream-like flow is generally formed in the pool at a small distance between weirs (L/B = 0.61). The rotation cell under the jet forms clockwise between the two weirs. At the distances between the spillways (L/B = 1.22), the transition regime of the flow is formed. The transition regime occurs when or shortly after the weir is flooded. The rotation cell under the jet is clockwise smaller than the flow regime and larger than the submergence regime. At a distance L/B = 1.83, a plunging flow is formed so that the plunging jet dips into the pool and extends downstream to the center of the pool. The clockwise rotation of the cell is bounded by the dipping jet of the weir and is located between the bottom and the side walls of the weir and the channel.

Figure 18 shows the average depth velocity bar graph for each weir at different bed slopes and with and without orifice plates. As the distance between weirs increases, all models’ average depth velocity increases. As the slope of the bottom increases and an orifice plate is present, the average depth velocity in the pool increases. In addition, the average pool depth velocity increases as the discharge increases. Among the models, Model A’s average depth velocity is higher than Model B’s. The variation in velocity ranged from 8.11 to 12.24% for the models without an orifice plate and from 10.26 to 16.87% for the models with an orifice plate.

3.4 Turbulence Characteristics

The turbulent kinetic energy is one of the important parameters reflecting the turbulent properties of the flow field [23]. When the k value is high, more energy and a longer transit time are required to migrate the target species. The turbulent kinetic energy is defined as follows:

�=12(�x′2+�y′2+�z′2)

(15)

where u_{x}, u_{y}, and u_{z} are fluctuating velocities in the x, y, and z directions, respectively. An illustration of the TKE and the effects of the geometric arrangement of the weir and the presence of an opening in the weir is shown in Fig. 19. For a given bed slope, in Model A, the highest TKE values are uniformly distributed in the weir’s upstream portion in the channel’s cross section. In contrast, for the rectangular labyrinth weir (Model B), the highest TKE values are concentrated on the sides of the pool between the crest of the weir and the channel wall. The highest TKE value in Models A and B is 0.224 and 0.278 J/kg, respectively, at the highest bottom slope (S_{0} = 10%). In the downstream portion of the conventional weir and within the crest of the weir and the walls of the rectangular labyrinth, there was a much lower TKE value that provided the best conditions for fish to recover in the pool between the weirs. The average of the lowest TKE for bottom slopes of 5 and 10% in Model A is 0.041 and 0.056 J/kg, and for Model B, is 0.047 and 0.064 J/kg. The presence of an opening in the weirs reduces the area of the highest TKE within the pool. It also increases the resting areas for fish (lower TKE). The highest TKE at the highest bottom slope in Models A and B with an orifice is 0.208 and 0.191 J/kg, respectively.

Figure 20 shows the effect of slope on the longitudinal distribution of TKE in the pools. TKE values significantly increase for a given discharge with an increasing bottom slope. Thus, for a low bed slope (S_{0} = 5%), a large pool area has expanded with average values of 0.131 and 0.168 J/kg for low and high discharge, respectively. For a bed slope of S_{0} = 10%, the average TKE values are 0.176 and 0.234 J/kg. Furthermore, as the discharge increases, the area with high TKE values within the pool increases. Lower TKE values are observed at the apex of the labyrinth weir, at the corner of the wall downstream of the weir, and between the side walls of the weir and the channel wall for both bottom slopes. The effect of distance between weirs on TKE is shown in Fig. 21. Low TKE values were observed at low discharge and short distances between weirs. Low TKE values are located at the top of the rectangular labyrinth weir and the downstream corner of the weir wall. There is a maximum value of TKE at the large distances between weirs, L/B = 1.83, along the center line of the pool, where the dip jet meets the bottom of the bed. At high discharge, the maximum TKE value for the distance L/B = 0.61, 1.22, and 1.83 was 0.246, 0.322, and 0.417 J/kg, respectively. In addition, the maximum TKE range increases with the distance between weirs.

For TKE size, the average value (TKE_{ave}) is plotted against q in Fig. 22. For all models, the TKE values increase with increasing q. For example, in models A and B with L/B = 0.61 and a slope of 10%, the TKE value increases by 41.66 and 86.95%, respectively, as q increases from 0.1 to 0.27 m^{2}/s. The TKE values in Model B are higher than Model A for a given discharge, bed slope, and weir distance. The TKE_{ave} in Model B is higher compared to Model A, ranging from 31.46 to 57.94%. The presence of an orifice in the weir reduces the TKE values in both weirs. The intensity of the reduction is greater in Model B. For example, in Models A and B with L/B = 0.61 and q = 0.1 m^{2}/s, an orifice reduces TKE_{ave} values by 60.35 and 19.04%, respectively. For each model, increasing the bed slope increases the TKE_{ave} values in the pool. For example, for Model B with q = 0.18 m^{2}/s, increasing the bed slope from 5 to 10% increases the TKE_{ave} value by 14.34%. Increasing the distance between weirs increases the TKE_{ave} values in the pool. For example, in Model B with S_{0} = 10% and q = 0.3 m^{2}/s, the TKE_{ave} in the pool increases by 34.22% if you increase the distance between weirs from L/B = 0.61 to L/B = 0.183.

Cotel et al. [24] suggested that turbulence intensity (TI) is a suitable parameter for studying fish swimming performance. Figure 23 shows the plot of TI and the effects of the geometric arrangement of the weir and the presence of an orifice. In Model A, the highest TI values are found upstream of the weirs and are evenly distributed across the cross section of the channel. The TI values increase as you move upstream to downstream in the pool. For the rectangular labyrinth weir, the highest TI values were concentrated on the sides of the pool, between the top of the weir and the side wall of the channel, and along the top of the weir. Downstream of the conventional weir, within the apex of the weir, and at the corners of the walls of the rectangular labyrinth weir, the percentage of TI was low. At the highest discharge, the average range of TI in Models A and B was 24–45% and 15–62%, respectively. The diversity of TI is greater in the rectangular labyrinth weir than the conventional weir. Fish swimming performance is reduced due to higher turbulence intensity. However, fish species may prefer different disturbance intensities depending on their swimming abilities; for example, Salmo trutta prefers a disturbance intensity of 18–53% [25]. Kupferschmidt and Zhu [26] found a higher range of TI for fishways, such as natural rock weirs, of 40–60%. The presence of an orifice in the weir increases TI values within the pool, especially along the middle portion of the cross section of the fishway. With an orifice in the weir, the average range of TI in Models A and B was 28–59% and 22–73%, respectively.

The effect of bed slope on TI variation is shown in Fig. 24. TI increases in different pool areas as the bed slope increases for a given discharge. For a low bed slope (S_{0} = 5%), a large pool area has increased from 38 to 63% and from 56 to 71% for low and high discharge, respectively. For a bed slope of S_{0} = 10%, the average values of TI are 45–67% and 61–73% for low and high discharge, respectively. Therefore, as runoff increases, the area with high TI values within the pool increases. A lower TI is observed for both bottom slopes in the corner of the wall, downstream of the crest walls, and between the side walls in the weir and channel. Figure 25 compares weir spacing with the distribution of TI values within the pool. The TI values are low at low flows and short distances between weirs. A maximum value of TI occurs at long spacing and where the plunging stream impinges on the bed and the area around the bed. TI ranges from 36 to 57%, 58–72%, and 47–76% for the highest flow in a wide pool area for L/B = 0.61, 1.22, and 1.83, respectively.

The average value of turbulence intensity (TI_{ave}) is plotted against q in Fig. 26. The increase in TI values with the increase in q values is seen in all models. For example, the average values of TI for Models A and B at L/B = 0.61 and slope of 10% increased from 23.9 to 33.5% and from 42 to 51.8%, respectively, with the increase in q from 0.1 to 0.27 m^{2}/s. For a given discharge, a given gradient, and a given spacing of weirs, the TI_{ave} is higher in Model B than Model A. The presence of an orifice in the weirs increases the TI values in both types. For example, in Models A and B with L/B = 0.61 and q = 0.1 m^{2}/s, the presence of an orifice increases TI_{ave} from 23.9 to 37.1% and from 42 to 48.8%, respectively. For each model, TI_{ave} in the pool increases with increasing bed slope. For Model B with q = 0.18 m^{2}/s, TI_{ave} increases from 37.5 to 45.8% when you increase the invert slope from 5 to 10%. Increasing the distance between weirs increases the TI_{ave} in the pool. In Model B with S_{0} = 10% and q = 0.3 m^{2}/s, the TI_{ave} in the pool increases from 51.8 to 63.7% as the distance between weirs increases from L/B = 0.61 to L/B = 0.183.

3.5 Energy Dissipation

To facilitate the passage of various target species through the pool of fishways, it is necessary to pay attention to the energy dissipation of the flow and to keep the flow velocity in the pool slow. The average volumetric energy dissipation (k) in the pool is calculated using the following basic formula:

�=����0��

(16)

where ρ is the water density, and H is the average water depth of the pool. The change in k versus Q for all models at two bottom slopes, S_{0} = 5%, and S_{0} = 10%, is shown in Fig. 27. Like the results of Yagci [8] and Kupferschmidt and Zhu [26], at a constant bottom slope, the energy dissipation in the pool increases with increasing discharge. The trend of change in k as a function of Q from the present study at a bottom gradient of S_{0} = 5% is also consistent with the results of Kupferschmidt and Zhu [26] for the fishway with rock weir. The only difference between the results is the geometry of the fishway and the combination of boulders instead of a solid wall. Comparison of the models shows that the conventional model has lower energy dissipation than the rectangular labyrinth for a given discharge. Also, increasing the distance between weirs decreases the volumetric energy dissipation for each model with the same bed slope. Increasing the slope of the bottom leads to an increase in volumetric energy dissipation, and an opening in the weir leads to a decrease in volumetric energy dissipation for both models. Therefore, as a guideline for volumetric energy dissipation, if the value within the pool is too high, the increased distance of the weir, the decreased slope of the bed, or the creation of an opening in the weir would decrease the volumetric dissipation rate.

To evaluate the energy dissipation inside the pool, the general method of energy difference in two sections can use:

ε=�1−�2�1

(17)

where ε is the energy dissipation rate, and E_{1} and E_{2} are the specific energies in Sects. 1 and 2, respectively. The distance between Sects. 1 and 2 is the same. (L is the distance between two upstream and downstream weirs.) Figure 28 shows the changes in ε relative to q (flow per unit width). The rectangular labyrinth weir (Model B) has a higher energy dissipation rate than the conventional weir (Model A) at a constant bottom gradient. For example, at S_{0} = 5%, L/B = 0.61, and q = 0.08 m^{3}/s.m, the energy dissipation rate in Model A (conventional weir) was 0.261. In Model B (rectangular labyrinth weir), however, it was 0.338 (22.75% increase). For each model, the energy dissipation rate within the pool increases as the slope of the bottom increases. For Model B with L/B = 1.83 and q = 0.178 m^{3}/s.m, the energy dissipation rate at S_{0} = 5% and 10% is 0.305 and 0.358, respectively (14.8% increase). Figure 29 shows an orifice’s effect on the pools’ energy dissipation rate. With an orifice in the weir, both models’ energy dissipation rates decreased. Thus, the reduction in energy dissipation rate varied from 7.32 to 9.48% for Model A and from 8.46 to 10.57 for Model B.

4 Discussion

This study consisted of entirely of numerical analysis. Although this study was limited to two weirs, the hydraulic performance and flow characteristics in a pooled fishway are highlighted by the rectangular labyrinth weir and its comparison with the conventional straight weir. The study compared the numerical simulations with laboratory experiments in terms of surface profiles, velocity vectors, and flow characteristics in a fish ladder pool. The results indicate agreement between the numerical and laboratory data, supporting the reliability of the numerical model in capturing the observed phenomena.

When the configuration of the weir changes to a rectangular labyrinth weir, the flow characteristics, the maximum and minimum area, and even the location of each hydraulic parameter change compared to a conventional weir. In the rectangular labyrinth weir, the flow is gradually directed to the sides as it passes the weir. This increases the velocity at the sides of the channel [21]. Therefore, the high-velocity area is located on the sides. In the downstream apex of the weir, the flow velocity is low, and this area may be suitable for swimming target fish. However, no significant change in velocity was observed at the conventional weir within the fish ladder. This resulted in an average increase in TKE of 32% and an average increase in TI of about 17% compared to conventional weirs.

In addition, there is a slight difference in the flow regime for both weir configurations. In addition, the rectangular labyrinth weir has a higher energy dissipation rate for a given discharge and constant bottom slope than the conventional weir. By reducing the distance between the weirs, this becomes even more intense. Finally, the presence of an orifice in both configurations of the weir increased the flow velocity at the orifice and in the middle of the pool, reducing the highest TKE value and increasing the values of TI within the pool of the fish ladder. This resulted in a reduction in volumetric energy dissipation for both weir configurations.

The results of this study will help the reader understand the direct effects of the governing geometric parameters on the hydraulic characteristics of a fishway with a pool and weir. However, due to the limited configurations of the study, further investigation is needed to evaluate the position of the weir’s crest on the flow direction and the difference in flow characteristics when combining boulders instead of a solid wall for this type of labyrinth weir [26]. In addition, hydraulic engineers and biologists must work together to design an effective fishway with rectangular labyrinth configurations. The migration habits of the target species should be considered when designing the most appropriate design [27]. Parametric studies and field observations are recommended to determine the perfect design criteria.

The current study focused on comparing a rectangular labyrinth weir with a conventional straight weir. Further research can explore other weir configurations, such as variations in crest position, different shapes of labyrinth weirs, or the use of boulders instead of solid walls. This would help understand the influence of different geometric parameters on hydraulic characteristics.

5 Conclusions

A new layout of the weir was evaluated, namely a rectangular labyrinth weir compared to a straight weir in a pool and weir system. The differences between the weirs were highlighted, particularly how variations in the geometry of the structures, such as the shape of the weir, the spacing of the weir, the presence of an opening at the weir, and the slope of the bottom, affect the hydraulics within the structures. The main findings of this study are as follows:

The calculated dimensionless discharge (Q_{t}*) confirmed three different flow regimes: when the corresponding range of Q_{t}* is smaller than 0.6, the regime of plunging flow occurs for values of L/B = 1.83. (L: distance of the weir; B: channel width). When the corresponding range of Q_{t}* is greater than 0.5, transitional flow occurs at L/B = 1.22. On the other hand, if Q_{t}* is greater than 1, the streaming flow is at values of L/B = 0.61.

For the conventional weir and the rectangular labyrinth weir with the plunging flow, it can be assumed that the discharge (Q) is proportional to 1.56 and 1.47h, respectively (h: water depth above the weir). This information is useful for estimating the discharge based on water depth in practical applications.

In the rectangular labyrinth weir, the high-velocity zone is located on the side walls between the top of the weir and the channel wall. A high-velocity variation within short distances of the weir. Low velocity occurs within the downstream apex of the weir. This area may be suitable for swimming target fish.

As the distance between weirs increased, the zone of maximum velocity increased. However, the zone of low speed decreased. The prevailing maximum velocity for a rectangular labyrinth weir at L/B = 0.61, 1.22, and 1.83 was 1.46, 1.65, and 1.84 m/s, respectively. The low mean velocities for these distances were 0.27, 0.44, and 0.72 m/s, respectively. This finding highlights the importance of weir spacing in determining the flow characteristics within the fishway.

The presence of an orifice in the weir increased the flow velocity at the orifice and in the middle of the pool, especially in a conventional weir. The increase ranged from 7.7 to 12.48%.

For a given bottom slope, in a conventional weir, the highest values of turbulent kinetic energy (TKE) are uniformly distributed in the upstream part of the weir in the cross section of the channel. In contrast, for the rectangular labyrinth weir, the highest TKE values were concentrated on the sides of the pool between the crest of the weir and the channel wall. The highest TKE value for the conventional and the rectangular labyrinth weir was 0.224 and 0.278 J/kg, respectively, at the highest bottom slope (S_{0} = 10%).

For a given discharge, bottom slope, and weir spacing, the average values of TI are higher for the rectangular labyrinth weir than for the conventional weir. At the highest discharge, the average range of turbulence intensity (TI) for the conventional and rectangular labyrinth weirs was between 24 and 45% and 15% and 62%, respectively. This reveals that the rectangular labyrinth weir may generate more turbulent flow conditions within the fishway.

For a given discharge and constant bottom slope, the rectangular labyrinth weir has a higher energy dissipation rate than the conventional weir (22.75 and 34.86%).

Increasing the distance between weirs decreased volumetric energy dissipation. However, increasing the gradient increased volumetric energy dissipation. The presence of an opening in the weir resulted in a decrease in volumetric energy dissipation for both model types.

Availability of data and materials

Data is contained within the article.

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Natália Melo da Silva1^{ 1}; Jorge Luis Zegarra Tarqui^{2},Edna Maria de Faria Viana ^{3}

Abstract

저수지 침전은 수력 발전의 지속 가능한 발전을 위한 주요 문제 중 하나이며 브라질에 매우 중요합니다. 브라질의 주요 에너지원은 수력발전소에서 나옵니다. 소규모 수력 발전소(SHP)는 재생 에너지의 보완적 발전을 위한 중요한 대안입니다.

이들의 설계, 건설, 운영 및 재동력을 최적화하기 위해 저수지 내 퇴적물의 유체 역학 및 이동을 연구하는 것이 매우 중요합니다.

3차원 전산유체역학 – CFD 3D 모델링은 복잡한 흐름 문제에 가장 적합한 방법입니다. 제안된 방법은 MG Jeceaba 자치구에 위치한 PCH Salto Paraopeba의 유체 역학 및 퇴적물 이동 현상을 재현하고 평가하는 것을 목표로 하며, 취수구의 완전한 침전으로 인해 작동이 중단되었습니다.

모델의 검증은 미나스제라이스 연방대학교의 수력학 연구 센터(CPH)에 구축된 축소된 물리적 모델의 실험 데이터를 사용하여 수행됩니다.

Abstract: The reservoir silting is one of the main problems for sustainable development in the generation of hydroelectric energy and it is of great significance for Brazil. The main source of energy in Brazil comes from hydroelectric power plant. The Small Hydroelectric Power Plant (SHP) are an important alternative for complementary generation of renewable energy. Seeking to optimize the design, construction, operation, and repowering of these, it is extremely important to study the hydrodynamics and transport of sediments in their reservoirs. Threedimensional Computational Fluid Dynamics – CFD 3D modeling is the most appropriate method for complex flow problems. The proposed method aims to reproduce and evaluate the hydrodynamic and sediment transport phenomena of the PCH Salto Paraopeba, located in the municipality of Jeceaba, MG, which stopped working due to the complete silting up of its water intake. The validation of the model will be done using experimental data from the reduced physical model, built at the Hydraulic Research Center (CPH) at the Federal University of Minas Gerais.

Keywords

퇴적물 수송, 물리적 모델, 소규모 수력 발전소, Sediment transport, physical model, Small Hydroelectric Power Plant.

REFERÊNCIAS

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MOHAMMAD, M.E.; AL-ANSARI, N.; KNUTSSON, S.; LAUE, J. (2020). “A Computational Fluid Dynamics Simulation Model of Sediment Deposition in a Storage Reservoir Subject to Water Withdrawal”. Water, 12, 959.

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SALIBA, A.P.M. Notas de aula, Modelos fundo móvel, Disciplina Introdução a Modelagem Física em Engenharia, Universidade Federal de Minas Gerais. Belo Horizonte, 2020.

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^{2} Researcher of Imam Hossein University, Faculty of Engineering and Passive Defense

^{3} Ivanki University, Iran.

10.22124/JCR.2023.24324.1618

Abstract

개방 수로의 심한 수력 구배는 침전으로 인한 심각한 침식과 문제를 일으킵니다. 패브릭 콘크리트는 기존의 콘크리트 표면을 대체할 수 있는 높은 실행 속도를 가진 독특한 제품입니다. 이 제품의 기계적 저항 매개변수에 따르면 부식 요인에 대한 우수한 내구성 외에도 직물 콘크리트의 응용 분야 중 하나는 운하 및 수로 암거 표면에 사용하는 것입니다. 이 연구에서는 먼저 사다리꼴 단면의 개방 채널 흐름을 직선 경로 상태의 3가지 공통 채널 형상, 굴곡 및 편차가 있는 경로, 마지막으로 채널 하단의 높이가 변경된 채널 경로를 포함하는 9가지 시나리오에서 시뮬레이션합니다. 각 주에서 flow-3d 소프트웨어를 사용한 흐름 난류 모델링과 함께 3개의 서로 다른 흐름 체제가 조사되었습니다.

FLOW-3D 소프트웨어를 사용한 유동 난류 모델링과 함께 다양한 유동 체제가 조사되었습니다. ABAQUS 소프트웨어를 사용하여 패브릭 콘크리트 구성요소와 연결 영역을 모델링하고, 콘크리트 표면과 취약한 연결 영역에 동일한 힘을 가하여 생성된 응력의 양을 확인했습니다. 결과는 생성된 응력이 직물 콘크리트의 인장 및 압축 응력 용량에 비해 매우 낮다는 것을 보여줍니다. 흐름과 콘크리트의 수력 연구를 검증하기 위해 관련 실험실 결과가 사용되었습니다.

Severe hydraulic gradients in open channels cause severe bed erosion and problems caused by sedimentation. Fabric concrete is a unique product with high execution speed that can replace traditional concrete surfaces. According to the mechanical resistance parameters of this product, in addition to its good durability against corrosive factors, one of the applications of fabric concrete is its use on the surface of canals and water course culverts. In this research, first, the flow of open channels in trapezoidal section is simulated under 9 scenarios, which include 3 common channel geometries in the state of a straight path, a path with bends and deviations, and finally, a channel path with a change in height at the bottom of the channel. In each of the states, 3 different flow regimes have been investigated along with flow turbulence modeling using flow-3d software.

Different flow regimes have been investigated along with flow turbulence modeling using flow-3d software. Using ABAQUS software, fabric concrete components and their connection areas have been modeled, and by applying forces equated to the concrete surface and vulnerable connection areas, the amount of created stresses has been checked. The results show that the created stresses are very low compared to the tensile and compressive stress capacity of fabric concrete. In order to validate the hydraulic studies of flow and concrete, the relevant laboratory results have been used.

3D numerical simulations and measurements on an electrochemical reactor were used to analyze the efficiency of strontium removal from water, with and without simultaneous ultrasound treatment. Ultrasound was generated using 4 ultrasonic transducers with an operating frequency of 25 kHz. The reactor used 8 aluminum electrodes arranged in two blocks. Strontium ions in water are modeled as particles characterized by a charge of 3.2•10-19 C and a diameter of 1.2•10-8 m. The numerical model was created in Flow-3D software using the basic hydrodynamic module, electrostatic module, and general moving objects module. The performance of the studied reactor variants by numerical simulations is defined by the ratio of the number of model strontium particles permanently retained on the electrodes at the end of the simulation period to the initial number of particles in the water. For the laboratory reactor, the effect of strontium removal is defined by the ratio of the homogeneous strontium concentration in the water at the end and at the beginning of the experiments. The results show that the use of ultrasound increases the effect of strontium removal from 10.3% to 11.2% after 180 seconds of water treatment. The results of numerical simulations agree with the results of measurements on a reactor with the same geometrical characteristics.

Strontium (Sr) is a naturally occurring element found in many sedimentary rocks and some calcite minerals. Significant anthropogenic sources include industrial activities, fertilizers, and nuclear fallout (Scott et al., 2020). Sr concentrations greater than 1.5 mg L-1 in water can cause strontium rickets and other health problems in humans, especially in children (Epa et al., n.d.; Peng et al., 2021; Scott et al., 2020). Elevated Sr concentrations have been reported in drinking water worldwide, with concentrations as high as 52 mg L-1 in groundwater in the northern USA (Luczaj and Masarik, 2015; Peng et al., 2021; Scott et al., 2020). One of the possible remediation technologies for Sr is an electrochemical process (Kamaraj and Vasudevan, 2015). These processes are based on in-situ coagulant formation through the application of electric current to metal electrodes. The process consists of dissolution of the sacrificial anode, formation of hydroxide ions and hydrogen at the cathode, electrolyte reactions at the electrode surface, adsorption of coagulants on colloidal impurities and electrodes, and removal of the resulting flocs by precipitation or flotation (Mollah et al., 2001). One of the main drawbacks of the process is the polarization and passivation of the electrodes, which can be minimized by combining it with ultrasonication (Dong et al., 2016; Ince, 2018; Moradi et al., 2021). Ultrasonic cavitation can result in solute thermolysis and the formation of reactive species such as hydroxyl radicals and hydrogen peroxide (Mohapatra and Kirpalani, 2019). It also increases the mass transfer rates of solutes and enhances the surface properties of solid particles (Fu et al., 2016; Ziylan et al., 2013). The aim of this research is to evaluate the efficiency of the electrochemical (EC) batch reactor with and without the additional use of ultrasound (US), which is intended for the purification of water mainly contaminated with an increased concentration of Sr. The results of the 3D numerical simulations are verified by measurements in the laboratory EC reactor.

References

Dong, B., Fishgold, A., Lee, P., Runge, K., Deymier, P. and Keswani, M. (2016), Sono-electrochemical recovery of metal ions from their aqueous solutions, Journal of Hazardous Materials, 318, 379–387.

Kamaraj, R. and Vasudevan, S. (2015), Evaluation of electrocoagulation processfor the removal of strontium and cesium from aqueous solution, Chemical Engineering Research and Design, 93, 522–530.

Luczaj, J. and Masarik, K. (2015), Groundwater Quantity and Quality Issues in a Water-Rich Region: Examples from Wisconsin, USA, Resources, 4(2), 323–357.

Mohapatra, D.P. and Kirpalani, D.M. (2019), Selenium in wastewater: fast analysis method development and advanced oxidation treatment applications, Water Science and Technology: A Journal of the International Association on Water Pollution Research, 79(5), 842–849. https://doi.org/10.2166/wst.2019.010

Mollah, M.Y.A., Schennach, R., Parga, J.R. and Cocke, D.L. (2001), Electrocoagulation (EC)- Science and

applications, Journal of Hazardous Materials, 84(1), 29–41. https://doi.org/10.1016/S0304-3894(01)00176-5 Moradi, M., Vasseghian, Y., Arabzade, H. and Khaneghah, A.M. (2021), Various wastewaters treatment by sono-electrocoagulation process: A comprehensive review of operational parameters and future outlook, Chemosphere, 263, 128314.https://doi.org/10.1016/J.CHEMOSPHERE.2020.128314

Peng, H., Yao, F., Xiong, S., Wu, Z., Niu, G. and Lu, T. (2021), Strontium in public drinking water and associated public health risks in Chinese cities, Environmental Science and Pollution Research International, 28(18), 23048.

Scott, V., Juran, L., Ling, E.J., Benham, B. and Spiller, A. (2020), Assessing strontium and vulnerability to

strontium in private drinking water systems in Virginia, Water, 12(4). https://doi.org/10.3390/w12041053

Ziylan, A., Koltypin, Y., Gedanken, A. and Ince, N.H. (2013), More on sonolytic and sonocatalytic decomposition of Diclofenac using zero-valent iron, Ultrasonics Sonochemistry, 20(1), 580–586.

FLOW-3D POST 2023R2 는 EXODUS II 형식을 기반으로 하는 완전히 새로운 결과 파일 형식을 도입하여 더 빠른 후처리를 가능하게 합니다. 이 새로운 파일 형식은 크고 복잡한 시뮬레이션의 후처리 작업에 소요되는 시간을 크게 줄이는 동시에(평균 최대 5배!) 다른 시각화 도구와의 연결성을 향상시킵니다.

FLOW-3D POST 2023R2 에서 사용자는 이제 selected data를 flsgrf , EXODUS II 둘중 하나 또는 flsgrf 와 EXODUS II 둘다 파일 형식으로 쓸 수 있습니다 . 새로운 EXODUS II 파일 형식은 각 객체에 대해 유한 요소 메쉬를 활용하므로 사용자는 다른 호환 가능한 포스트 프로세서 및 FEA 코드를 사용하여FLOW-3D 결과를 열 수도 있습니다. 새로운 워크플로우를 통해 사용자는 크고 복잡한 사례를 신속하게 시각화하고 임의 위치에서의 슬라이싱, 볼륨 렌더링 및 통계를 사용하여 추가 정보를 추출할 수 있습니다.

새로운 결과 파일 형식은 솔버 엔진의 성능을 저하시키지 않으면서 flsgrf 에 비해 시각화 작업 흐름에서 놀라운 속도 향상을 자랑합니다. 이 흥미로운 새로운 개발은 결과 분석의 속도와 유연성이 향상되어 원활한 시뮬레이션 경험을 제공합니다.

FLOW-3D2023R2는 two-equation(RANS) 난류 모델에 대한 dynamic mixing length 계산을 크게 개선했습니다. 거의 층류 흐름 체계와 같은 특정 제한 사례에서는 이전 버전의 코드 계산 한계가 때때로 과도하게 예측되어 사용자가 특정 mixing length를 수동으로 입력해야 할 수 있습니다.

새로운 dynamic mixing length 계산은 이러한 상황에서 난류 길이와 시간 척도를 더 잘 설명합니다. 이제 사용자는 고정된(물리 기반) mixing length를 설정하는 대신 더 넓은 범위의 흐름에 동적 모델을 적용할 수 있습니다.

정수압 초기화

사용자가 미리 정의된 유체 영역에서 정수압을 초기화해야 하는 경우가 많습니다. 이전에는 대규모의 복잡한 시뮬레이션에서 정수압 솔버의 수렴 속도가 느려지는 경우가 있었습니다. FLOW-3D2023R2는 정수압 솔버의 성능을 크게 향상시켜 전처리 단계에서 최대 6배 빠르게 수렴할 수 있도록 해줍니다.

압축성 흐름 솔버 성능

FLOW-3D2023R2는 최적화된 압력 솔버를 도입하여 압축성 흐름 문제에 대해 상당한 성능 향상을 제공합니다. 압축성 제트 흐름의 예에서 2023R2 솔버는 2023R1 버전보다 최대 4배 빠릅니다.

FLOW-3D 2023R2 의 새로운 기능

FLOW-3D 소프트웨어 제품군의 모든 제품은 2023R2에서 IT 관련 개선 사항을 받았습니다. FLOW-3D 2023R2은 이제 Windows 11 및 RHEL 8을 지원합니다. Linux 설치 프로그램은 누락된 종속성을 보고하도록 개선되었으며 더 이상 루트 수준 권한이 필요하지 않으므로 설치가 더 쉽고 안전해집니다. 그리고 워크플로우를 자동화한 분들을 위해 입력 파일 변환기에 명령줄 인터페이스를 추가하여 스크립트 환경에서도 워크플로우가 업데이트된 입력 파일로 작동하는지 확인할 수 있습니다.

확장된 PQ ^{2} 분석

제조에 사용되는 유압 시스템은 PQ ^{2} 곡선을 사용하여 모델링할 수 있습니다. 장치의 세부 사항을 건너뛰고 흐름에 미치는 영향을 포함하기 위해 질량 운동량 소스 또는 속도 경계 조건을 사용하여 유압 시스템을 근사화하는 것이 편리하도록 단순화하는 경우가 많습니다. 우리는 기존 PQ ^{2} 분석 모델을 확장하여 이러한 유형의 기하학적 단순화를 허용하면서도 현실적인 결과를 제공했습니다. 이로써 시뮬레이션 시간을 줄이고 모델 복잡성의 감소시킬 수 있습니다.

FLOW-3D 2022R2 의 새로운 기능

FLOW-3D 2022R2 제품군 출시로 Flow Science는 FLOW-3D 의 워크스테이션과 HPC 버전을 통합하여 노드 병렬 고성능 컴퓨팅 실행할 수 있도록 단일 노드 CPU 구성에서 다중 노드에 이르기까지 모든 유형의 하드웨어 아키텍처를 활용할 수 있는 단일 솔버 엔진을 제공합니다. 추가 개발에는 점탄성 흐름을 위한 새로운 로그 형태 텐서 방법, 지속적인 솔버 속도 성능 개선, 고급 냉각 채널 및 팬텀 구성요소 제어, entrained air 기능이 개선되었습니다.

통합 솔버

FLOW-3D 제품을 단일 통합 솔버로 마이그레이션하여 로컬 워크스테이션이나 고성능 컴퓨팅 하드웨어 환경에서 원활하게 실행할 수 있습니다.

많은 사용자가 노트북이나 로컬 워크스테이션에서 모델을 실행하지만, 고성능 컴퓨팅 클러스터에서 더 큰 모델을 실행합니다. 2022R2 릴리스에서는 통합 솔버를 통해 사용자가 HPC 솔루션의 Open MP/MPI 하이브리드 병렬화와 동일한 이점을 활용하여 워크스테이션과 노트북에서 실행할 수 있습니다.

솔버 성능 개선

멀티 소켓 워크스테이션

다중 소켓 워크스테이션은 이제 매우 일반적이며 대규모 시뮬레이션을 실행할 수 있습니다. 새로운 통합 솔버를 사용하면 이러한 유형의 하드웨어를 사용하는 사용자는 일반적으로 HPC 클러스터 구성에서만 사용할 수 있었던 OpenMP/MPI 하이브리드 병렬화를 활용하여 모델을 실행할 수 있어 성능이 향상되는 것을 확인할 수 있습니다.

낮은 수준의 루틴으로 향상된 벡터화 및 메모리 액세스

대부분의 테스트 사례에서 10~20% 정도의 성능 향상이 관찰되었으며 일부 사례에서는 20%를 초과하는 런타임 이점이 나타났습니다.

정제된 체적 대류 안정성 한계

Time step 안정성 한계는 모델 런타임의 주요 요인이며, 2022R2에서는 새로운 time step 안정성 한계인 3D 대류 안정성 한계를 Numerics 탭에서 사용할 수 있습니다. 실행 중이고 대류가 제한된(cx, cy 또는 cz 제한) 모델의 경우 새 옵션은 일반적인 속도 향상을 30% 정도 보여줍니다.

압력 솔버 프리컨디셔너

경우에 따라 까다로운 유동 해석의 경우 과도한 압력 솔버 반복으로 인해 실행 시간이 길어질 수 있습니다. 이러한 어려운 경우 2022R2에서는 모델이 너무 많이 반복되면 FLOW-3D가 자동으로 새로운 프리컨디셔너 기능을 활성화하여 압력 수렴을 돕습니다. 런타임이 1.9~335배 더 빨라졌습니다!

점탄성 유체에 대한 로그 형태 텐서 방법

점탄성 유체에 대한 새로운 솔버 옵션을 사용자가 사용할 수 있으며 특히 높은 Weissenberg 수에 효과적입니다.

활성 시뮬레이션 제어 확장

Active simulation 제어 기능이 확장되어 연속 주조 및 적층 제조 응용 분야에 일반적으로 사용되는 팬텀 개체는 물론 주조 및 기타 여러 열 관리 응용 분야에 사용되는 냉각 채널에도 사용됩니다.

향상된 공기 동반 기능

디퓨저 및 이와 유사한 산업용 기포 흐름 응용 분야의 경우 이제 질량 공급원을 사용하여 물기둥에 공기를 유입할 수 있습니다. 또한, 동반된 공기 및 용존 산소의 난류 확산에 대한 기본값이 업데이트되었으며 매우 낮은 공기 농도에 대한 모델 정확도가 향상되었습니다.

금속 적층 제조 중 고체 상 변형 예측: Inconel-738의 전자빔 분말층 융합에 대한 사례 연구

Nana Kwabena Adomako ^{a}, Nima Haghdadi ^{a}, James F.L. Dingle ^{bc}, Ernst Kozeschnik ^{d}, Xiaozhou Liao ^{bc}, Simon P. Ringer ^{bc}, Sophie Primig ^{a}

Abstract

Metal additive manufacturing (AM) has now become the perhaps most desirable technique for producing complex shaped engineering parts. However, to truly take advantage of its capabilities, advanced control of AM microstructures and properties is required, and this is often enabled via modeling. The current work presents a computational modeling approach to studying the solid-state phase transformation kinetics and the microstructural evolution during AM. Our approach combines thermal and thermo-kinetic modelling. A semi-analytical heat transfer model is employed to simulate the thermal history throughout AM builds. Thermal profiles of individual layers are then used as input for the MatCalc thermo-kinetic software. The microstructural evolution (e.g., fractions, morphology, and composition of individual phases) for any region of interest throughout the build is predicted by MatCalc. The simulation is applied to an IN738 part produced by electron beam powder bed fusion to provide insights into how γ′ precipitates evolve during thermal cycling. Our simulations show qualitative agreement with our experimental results in predicting the size distribution of γ′ along the build height, its multimodal size character, as well as the volume fraction of MC carbides. Our findings indicate that our method is suitable for a range of AM processes and alloys, to predict and engineer their microstructures and properties.

Additive manufacturing (AM) is an advanced manufacturing method that enables engineering parts with intricate shapes to be fabricated with high efficiency and minimal materials waste. AM involves building up 3D components layer-by-layer from feedstocks such as powder [1]. Various alloys, including steel, Ti, Al, and Ni-based superalloys, have been produced using different AM techniques. These techniques include directed energy deposition (DED), electron- and laser powder bed fusion (E-PBF and L-PBF), and have found applications in a variety of industries such as aerospace and power generation[2], [3], [4]. Despite the growing interest, certain challenges limit broader applications of AM fabricated components in these industries and others. One of such limitations is obtaining a suitable and reproducible microstructure that offers the desired mechanical properties consistently. In fact, the AM as-built microstructure is highly complex and considerably distinctive from its conventionally processed counterparts owing to the complicated thermal cycles arising from the deposition of several layers upon each other [5], [6].

Several studies have reported that the solid-state phases and solidification microstructure of AM processed alloys such as CMSX-4, CoCr [7], [8], Ti-6Al-4V [9], [10], [11], IN738[6], 304L stainless steel[12], and IN718 [13], [14] exhibit considerable variations along the build direction. For instance, references [9], [10] have reported that there is a variation in the distribution of α and β phases along the build direction in Ti-alloys. Similarly, the microstructure of an L-PBF fabricated martensitic steel exhibits variations in the fraction of martensite [15]. Furthermore, some of the present authors and others [6], [16], [17], [18], [19], [20] have recently reviewed and reported that there is a difference in the morphology and fraction of nanoscale precipitates as a function of build height in Ni-based superalloys. These non-uniformities in the as-built microstructure result in an undesired heterogeneity in mechanical and other important properties such as corrosion and oxidation[19], [21], [22], [23]. To obtain the desired microstructure and properties, additional processing treatments are utilized, but this incurs extra costs and may lead to precipitation of detrimental phases and grain coarsening. Therefore, a through-process understanding of the microstructure evolution under repeated heating and cooling is now needed to further advance 3D printed microstructure and property control.

It is now commonly understood that the microstructure evolution during printing is complex, and most AM studies concentrate on the microstructure and mechanical properties of the final build only. Post-printing studies of microstructure characteristics at room temperature miss crucial information on how they evolve. In-situ measurements and modelling approaches are required to better understand the complex microstructural evolution under repeated heating and cooling. Most in-situ measurements in AM focus on monitoring the microstructural changes, such as phase transformations and melt pool dynamics during fabrication using X-ray scattering and high-speed X-ray imaging [24], [25], [26], [27]. For example, Zhao et al. [25] measured the rate of solidification and described the α/β phase transformation during L-PBF of Ti-6Al-4V in-situ. Also, Wahlmann et al. [21] recently used an L-PBF machine coupled with X-ray scattering to investigate the changes in CMSX-4 phase during successive melting processes. Although these techniques provide significant understanding of the basic principles of AM, they are not widely accessible. This is due to the great cost of the instrument, competitive application process, and complexities in terms of the experimental set-up, data collection, and analysis [26], [28].

Computational modeling techniques are promising and more widely accessible tools that enable advanced understanding, prediction, and engineering of microstructures and properties during AM. So far, the majority of computational studies have concentrated on physics based process models for metal AM, with the goal of predicting the temperature profile, heat transfer, powder dynamics, and defect formation (e.g., porosity) [29], [30]. In recent times, there have been efforts in modeling of the AM microstructure evolution using approaches such as phase-field [31], Monte Carlo (MC) [32], and cellular automata (CA) [33], coupled with finite element simulations for temperature profiles. However, these techniques are often restricted to simulating the evolution of solidification microstructures (e.g., grain and dendrite structure) and defects (e.g., porosity). For example, Zinovieva et al. [33] predicted the grain structure of L-PBF Ti-6Al-4V using finite difference and cellular automata methods. However, studies on the computational modelling of the solid-state phase transformations, which largely determine the resulting properties, remain limited. This can be attributed to the multi-component and multi-phase nature of most engineering alloys in AM, along with the complex transformation kinetics during thermal cycling. This kind of research involves predictions of the thermal cycle in AM builds, and connecting it to essential thermodynamic and kinetic data as inputs for the model. Based on the information provided, the thermokinetic model predicts the history of solid-state phase microstructure evolution during deposition as output. For example, a multi-phase, multi-component mean-field model has been developed to simulate the intermetallic precipitation kinetics in IN718 [34] and IN625 [35] during AM. Also, Basoalto et al. [36] employed a computational framework to examine the contrasting distributions of process-induced microvoids and precipitates in two Ni-based superalloys, namely IN718 and CM247LC. Furthermore, McNamara et al. [37] established a computational model based on the Johnson-Mehl-Avrami model for non-isothermal conditions to predict solid-state phase transformation kinetics in L-PBF IN718 and DED Ti-6Al-4V. These models successfully predicted the size and volume fraction of individual phases and captured the repeated nucleation and dissolution of precipitates that occur during AM.

In the current study, we propose a modeling approach with appreciably short computational time to investigate the detailed microstructural evolution during metal AM. This may include obtaining more detailed information on the morphologies of phases, such as size distribution, phase fraction, dissolution and nucleation kinetics, as well as chemistry during thermal cycling and final cooling to room temperature. We utilize the combination of the MatCalc thermo-kinetic simulator and a semi-analytical heat conduction model. MatCalc is a software suite for simulation of phase transformations, microstructure evolution and certain mechanical properties in engineering alloys. It has successfully been employed to simulate solid-state phase transformations in Ni-based superalloys [38], [39], steels [40], and Al alloys[41] during complex thermo-mechanical processes. MatCalc uses the classical nucleation theory as well as the so-called Svoboda-Fischer-Fratzl-Kozeschnik (SFFK) growth model as the basis for simulating precipitation kinetics [42]. Although MatCalc was originally developed for conventional thermo-mechanical processes, we will show that it is also applicable for AM if the detailed time-temperature profile of the AM build is known. The semi-analytical heat transfer code developed by Stump and Plotkowski [43] is used to simulate these profile throughout the AM build.

1.1. Application to IN738

Inconel-738 (IN738) is a precipitation hardening Ni-based superalloy mainly employed in high-temperature components, e.g. in gas turbines and aero-engines owing to its exceptional mechanical properties at temperatures up to 980 °C, coupled with high resistance to oxidation and corrosion [44]. Its superior high-temperature strength (∼1090 MPa tensile strength) is provided by the L1_{2} ordered Ni_{3}(Al,Ti) γ′ phase that precipitates in a face-centered cubic (FCC) γ matrix [45], [46]. Despite offering great properties, IN738, like most superalloys with high γ′ fractions, is challenging to process owing to its propensity to hot cracking [47], [48]. Further, machining of such alloys is challenging because of their high strength and work-hardening rates. It is therefore difficult to fabricate complex INC738 parts using traditional manufacturing techniques like casting, welding, and forging.

The emergence of AM has now made it possible to fabricate such parts from IN738 and other superalloys. Some of the current authors’ recent research successfully applied E-PBF to fabricate defect-free IN738 containing γ′ throughout the build [16], [17]. The precipitated γ′ were heterogeneously distributed. In particular, Haghdadi et al. [16] studied the origin of the multimodal size distribution of γ′, while Lim et al. [17] investigated the gradient in γ′ character with build height and its correlation to mechanical properties. Based on these results, the present study aims to extend the understanding of the complex and site-specific microstructural evolution in E-PBF IN738 by using a computational modelling approach. New experimental evidence (e.g., micrographs not published previously) is presented here to support the computational results.

2. Materials and Methods

2.1. Materials preparation

IN738 Ni-based superalloy (59.61Ni-8.48Co-7.00Al-17.47Cr-3.96Ti-1.01Mo-0.81W-0.56Ta-0.49Nb-0.47C-0.09Zr-0.05B, at%) gas-atomized powder was used as feedstock. The powders, with average size of 60 ± 7 µm, were manufactured by Praxair and distributed by Astro Alloys Inc. An Arcam Q10 machine by GE Additive with an acceleration voltage of 60 kV was used to fabricate a 15 × 15 × 25 mm^{3} block (XYZ, Z: build direction) on a 316 stainless steel substrate. The block was 3D-printed using a ‘random’ spot melt pattern. The random spot melt pattern involves randomly selecting points in any given layer, with an equal chance of each point being melted. Each spot melt experienced a dwell time of 0.3 ms, and the layer thickness was 50 µm. Some of the current authors have previously characterized the microstructure of the very same and similar builds in more detail [16], [17]. A preheat temperature of ∼1000 °C was set and kept during printing to reduce temperature gradients and, in turn, thermal stresses [49], [50], [51]. Following printing, the build was separated from the substrate through electrical discharge machining. It should be noted that this sample was simultaneously printed with the one used in [17] during the same build process and on the same build plate, under identical conditions.

2.2. Microstructural characterization

The printed sample was longitudinally cut in the direction of the build using a Struers Accutom-50, ground, and then polished to 0.25 µm suspension via standard techniques. The polished x-z surface was electropolished and etched using Struers A2 solution (perchloric acid in ethanol). Specimens for image analysis were polished using a 0.06 µm colloidal silica. Microstructure analyses were carried out across the height of the build using optical microscopy (OM) and scanning electron microscopy (SEM) with focus on the microstructure evolution (γ′ precipitates) in individual layers. The position of each layer being analyzed was determined by multiplying the layer number by the layer thickness (50 µm). It should be noted that the position of the first layer starts where the thermal profile is tracked (in this case, 2 mm from the bottom). SEM images were acquired using a JEOL 7001 field emission microscope. The brightness and contrast settings, acceleration voltage of 15 kV, working distance of 10 mm, and other SEM imaging parameters were all held constant for analysis of the entire build. The ImageJ software was used for automated image analysis to determine the phase fraction and size of γ′ precipitates and carbides. A 2-pixel radius Gaussian blur, following a greyscale thresholding and watershed segmentation was used [52]. Primary γ′ sizes (>50 nm), were measured using equivalent spherical diameters. The phase fractions were considered equal to the measured area fraction. Secondary γ′ particles (<50 nm) were not considered here. The γ′ size in the following refers to the diameter of a precipitate.

2.3. Hardness testing

A Struers DuraScan tester was utilized for Vickers hardness mapping on a polished x-z surface, from top to bottom under a maximum load of 100 mN and 10 s dwell time. 30 micro-indentations were performed per row. According to the ASTM standard [53], the indentations were sufficiently distant (∼500 µm) to assure that strain-hardened areas did not interfere with one another.

2.4. Computational simulation of E-PBF IN738 build

2.4.1. Thermal profile modeling

The thermal history was generated using the semi-analytical heat transfer code (also known as the 3DThesis code) developed by Stump and Plotkowski [43]. This code is an open-source C++ program which provides a way to quickly simulate the conductive heat transfer found in welding and AM. The key use case for the code is the simulation of larger domains than is practicable with Computational Fluid Dynamics/Finite Element Analysis programs like FLOW-3D AM. Although simulating conductive heat transfer will not be an appropriate simplification for some investigations (for example the modelling of keyholding or pore formation), the 3DThesis code does provide fast estimates of temperature, thermal gradient, and solidification rate which can be useful for elucidating microstructure formation across entire layers of an AM build. The mathematics involved in the code is as follows:

In transient thermal conduction during welding and AM, with uniform and constant thermophysical properties and without considering fluid convection and latent heat effects, energy conservation can be expressed as:(1)��∂�∂�=�∇2�+�̇where � is density, � specific heat, � temperature, � time, � thermal conductivity, and �̇ a volumetric heat source. By assuming a semi-infinite domain, Eq. 1 can be analytically solved. The solution for temperature at a given time (t) using a volumetric Gaussian heat source is presented as:(2)��,�,�,�−�0=33�����32∫0�1������exp−3�′�′2��+�′�′2��+�′�′2����′(3)and��=12��−�′+��2for�=�,�,�(4)and�′�′=�−���′Where � is the vector �,�,� and �� is the location of the heat source.

The numerical integration scheme used is an adaptive Gaussian quadrature method based on the following nondimensionalization:(5)�=��xy2�,�′=��xy2�′,�=��xy,�=��xy,�=��xy,�=���xy

A more detailed explanation of the mathematics can be found in reference [43].

The main source of the thermal cycling present within a powder-bed fusion process is the fusion of subsequent layers. Therefore, regions near the top of a build are expected to undergo fewer thermal cycles than those closer to the bottom. For this purpose, data from the single scan’s thermal influence on multiple layers was spliced to represent the thermal cycles experienced at a single location caused by multiple subsequent layers being fused.

The cross-sectional area simulated by this model was kept constant at 1 × 1 mm^{2}, and the depth was dependent on the build location modelled with MatCalc. For a build location 2 mm from the bottom, the maximum number of layers to simulate is 460. Fig. 1a shows a stitched overview OM image of the entire build indicating the region where this thermal cycle is simulated and tracked. To increase similarity with the conditions of the physical build, each thermal history was constructed from the results of two simulations generated with different versions of a random scan path. The parameters used for these thermal simulations can be found in Table 1. It should be noted that the main purpose of the thermal profile modelling was to demonstrate how the conditions at different locations of the build change relative to each other. Accurately predicting the absolute temperature during the build would require validation via a temperature sensor measurement during the build process which is beyond the scope of the study. Nonetheless, to establish the viability of the heat source as a suitable approximation for this study, an additional sensitivity analysis was conducted. This analysis focused on the influence of energy input on γ′ precipitation behavior, the central aim of this paper. This was achieved by employing varying beam absorption energies (0.76, 0.82 – the values utilized in the simulation, and 0.9). The direct impact of beam absorption efficiency on energy input into the material was investigated. Specifically, the initial 20 layers of the build were simulated and subsequently compared to experimental data derived from SEM. While phase fractions were found to be consistent across all conditions, disparities emerged in the mean size of γ′ precipitates. An absorption efficiency of 0.76 yielded a mean size of approximately 70 nm. Conversely, absorption efficiencies of 0.82 and 0.9 exhibited remarkably similar mean sizes of around 130 nm, aligning closely with the outcomes of the experiments.

The numerical analyses of the evolution of precipitates was performed using MatCalc version 6.04 (rel 0.011). The thermodynamic (‘mc_ni.tdb’, version 2.034) and diffusion (‘mc_ni.ddb’, version 2.007) databases were used. MatCalc’s basic principles are elaborated as follows:

The nucleation kinetics of precipitates are computed using a computational technique based on a classical nucleation theory[54] that has been modified for systems with multiple components [42], [55]. Accordingly, the transient nucleation rate (�), which expresses the rate at which nuclei are formed per unit volume and time, is calculated as:(6)�=�0��*∙�xp−�*�∙�∙exp−��where �0 denotes the number of active nucleation sites, �* the rate of atomic attachment, � the Boltzmann constant, � the temperature, �* the critical energy for nucleus formation, τ the incubation time, and t the time. � (Zeldovich factor) takes into consideration that thermal excitation destabilizes the nucleus as opposed to its inactive state [54]. Z is defined as follows:(7)�=−12�kT∂2∆�∂�2�*12where ∆� is the overall change in free energy due to the formation of a nucleus and n is the nucleus’ number of atoms. ∆�’s derivative is evaluated at n* (critical nucleus size). �* accounts for the long-range diffusion of atoms required for nucleation, provided that the matrix’ and precipitates’ composition differ. Svoboda et al. [42] developed an appropriate multi-component equation for �*, which is given by:(8)�*=4��*2�4�∑�=1��ki−�0�2�0��0�−1where �* denotes the critical radius for nucleation, � represents atomic distance, and � is the molar volume. �ki and �0� represent the concentration of elements in the precipitate and matrix, respectively. The parameter �0� denotes the rate of diffusion of the i^{th} element within the matrix. The expression for the incubation time � is expressed as [54]:(9)�=12�*�2

and �*, which represents the critical energy for nucleation:(10)�*=16�3�3∆�vol2where � is the interfacial energy, and ∆Gvol the change in the volume free energy. The critical nucleus’ composition is similar to the γ′ phase’s equilibrium composition at the same temperature. � is computed based on the precipitate and matrix compositions, using a generalized nearest neighbor broken bond model, with the assumption of interfaces being planar, sharp, and coherent [56], [57], [58].

In Eq. 7, it is worth noting that �* represents the fundamental variable in the nucleation theory. It contains �3/∆�vol2 and is in the exponent of the nucleation rate. Therefore, even small variations in γ and/or ∆�vol can result in notable changes in �, especially if �* is in the order of �∙�. This is demonstrated in [38] for UDIMET 720 Li during continuous cooling, where these quantities change steadily during precipitation due to their dependence on matrix’ and precipitate’s temperature and composition. In the current work, these changes will be even more significant as the system is exposed to multiple cycles of rapid cooling and heating.

Once nucleated, the growth of a precipitate is assessed using the radius and composition evolution equations developed by Svoboda et al. [42] with a mean-field method that employs the thermodynamic extremal principle. The expression for the total Gibbs free energy of a thermodynamic system G, which consists of n components and m precipitates, is given as follows:(11)�=∑���0��0�+∑�=1�4���33��+∑�=1��ki�ki+∑�=1�4���2��.

The chemical potential of component � in the matrix is denoted as �0�(�=1,…,�), while the chemical potential of component � in the precipitate is represented by �ki(�=1,…,�,�=1,…,�). These chemical potentials are defined as functions of the concentrations �ki(�=1,…,�,�=1,…,�). The interface energy density is denoted as �, and �� incorporates the effects of elastic energy and plastic work resulting from the volume change of each precipitate.

Eq. (12) establishes that the total free energy of the system in its current state relies on the independent state variables: the sizes (radii) of the precipitates �� and the concentrations of each component �ki. The remaining variables can be determined by applying the law of mass conservation to each component �. This can be represented by the equation:(12)��=�0�+∑�=1�4���33�ki,

Furthermore, the global mass conservation can be expressed by equation:(13)�=∑�=1���When a thermodynamic system transitions to a more stable state, the energy difference between the initial and final stages is dissipated. This model considers three distinct forms of dissipation effects [42]. These include dissipations caused by the movement of interfaces, diffusion within the precipitate and diffusion within the matrix.

Consequently, �̇� (growth rate) and �̇ki (chemical composition’s rate of change) of the precipitate with index � are derived from the linear system of equation system:(14)�ij��=��where �� symbolizes the rates �̇� and �̇ki [42]. Index i contains variables for precipitate radius, chemical composition, and stoichiometric boundary conditions suggested by the precipitate’s crystal structure. Eq. (10) is computed separately for every precipitate �. For a more detailed description of the formulae for the coefficients �ij and �� employed in this work please refer to [59].

The MatCalc software was used to perform the numerical time integration of �̇� and �̇ki of precipitates based on the classical numerical method by Kampmann and Wagner [60]. Detailed information on this method can be found in [61]. Using this computational method, calculations for E-PBF thermal cycles (cyclic heating and cooling) were computed and compared to experimental data. The simulation took approximately 2–4 hrs to complete on a standard laptop.

3. Results

3.1. Microstructure

Fig. 1 displays a stitched overview image and selected SEM micrographs of various γ′ morphologies and carbides after observations of the X-Z surface of the build from the top to 2 mm above the bottom. Fig. 2 depicts a graph that charts the average size and phase fraction of the primary γ′, as it changes with distance from the top to the bottom of the build. The SEM micrographs show widespread primary γ′ precipitation throughout the entire build, with the size increasing in the top to bottom direction. Particularly, at the topmost height, representing the 460th layer (Z = 22.95 mm), as seen in Fig. 1b, the average size of γ′ is 110 ± 4 nm, exhibiting spherical shapes. This is representative of the microstructure after it solidifies and cools to room temperature, without experiencing additional thermal cycles. The γ′ size slightly increases to 147 ± 6 nm below this layer and remains constant until 0.4 mm (∼453rd layer) from the top. At this position, the microstructure still closely resembles that of the 460th layer. After the 453rd layer, the γ′ size grows rapidly to ∼503 ± 19 nm until reaching the 437th layer (1.2 mm from top). The γ′ particles here have a cuboidal shape, and a small fraction is coarser than 600 nm. γ′ continue to grow steadily from this position to the bottom (23 mm from the top). A small fraction of γ′ is > 800 nm.

Besides primary γ′, secondary γ′ with sizes ranging from 5 to 50 nm were also found. These secondary γ′ precipitates, as seen in Fig. 1f, were present only in the bottom and middle regions. A detailed analysis of the multimodal size distribution of γ′ can be found in [16]. There is no significant variation in the phase fraction of the γ′ along the build. The phase fraction is ∼ 52%, as displayed in Fig. 2. It is worth mentioning that the total phase fraction of γ′ was estimated based on the primary γ′ phase fraction because of the small size of secondary γ′. Spherical MC carbides with sizes ranging from 50 to 400 nm and a phase fraction of 0.8% were also observed throughout the build. The carbides are the light grey precipitates in Fig. 1g. The light grey shade of carbides in the SEM images is due to their composition and crystal structure [52]. These carbides are not visible in Fig. 1b-e because they were dissolved during electro-etching carried out after electropolishing. In Fig. 1g, however, the sample was examined directly after electropolishing, without electro-etching.

Table 2 shows the nominal and measured composition of γ′ precipitates throughout the build by atom probe microscopy as determined in our previous study [17]. No build height-dependent composition difference was observed in either of the γ′ precipitate populations. However, there was a slight disparity between the composition of primary and secondary γ′. Among the main γ′ forming elements, the primary γ′ has a high Ti concentration while secondary γ′ has a high Al concentration. A detailed description of the atom distribution maps and the proxigrams of the constituent elements of γ′ throughout the build can be found in [17].

Table 2. Bulk IN738 composition determined using inductively coupled plasma atomic emission spectroscopy (ICP-AES). Compositions of γ, primary γ′, and secondary γ′ at various locations in the build measured by APT. This information is reproduced from data in Ref. [17] with permission.

at%

Ni

Cr

Co

Al

Mo

W

Ti

Nb

C

B

Zr

Ta

Others

Bulk

59.12

17.47

8.48

7.00

1.01

0.81

3.96

0.49

0.47

0.05

0.09

0.56

0.46

γ matrix

Top

50.48

32.91

11.59

1.94

1.39

0.82

0.44

0.8

0.03

0.03

0.02

–

0.24

Mid

50.37

32.61

11.93

1.79

1.54

0.89

0.44

0.1

0.03

0.02

0.02

0.01

0.23

Bot

48.10

34.57

12.08

2.14

1.43

0.88

0.48

0.08

0.04

0.03

0.01

–

0.12

Primary γ′

Top

72.17

2.51

3.44

12.71

0.25

0.39

7.78

0.56

–

0.03

0.02

0.05

0.08

Mid

71.60

2.57

3.28

13.55

0.42

0.68

7.04

0.73

–

0.01

0.03

0.04

0.04

Bot

72.34

2.47

3.86

12.50

0.26

0.44

7.46

0.50

0.05

0.02

0.02

0.03

0.04

Secondary γ′

Mid

70.42

4.20

3.23

14.19

0.63

1.03

5.34

0.79

0.03

–

0.04

0.04

0.05

Bot

69.91

4.06

3.68

14.32

0.81

1.04

5.22

0.65

0.05

–

0.10

0.02

0.11

3.2. Hardness

Fig. 3a shows the Vickers hardness mapping performed along the entire X-Z surface, while Fig. 3b shows the plot of average hardness at different build heights. This hardness distribution is consistent with the γ′ precipitate size gradient across the build direction in Fig. 1, Fig. 2. The maximum hardness of ∼530 HV1 is found at ∼0.5 mm away from the top surface (Z = 22.5), where γ′ particles exhibit the smallest observed size in Fig. 2b. Further down the build (∼ 2 mm from the top), the hardness drops to the 440–490 HV1 range. This represents the region where γ′ begins to coarsen. The hardness drops further to 380–430 HV1 at the bottom of the build.

3.3. Modeling of the microstructural evolution during E-PBF

3.3.1. Thermal profile modeling

Fig. 4 shows the simulated thermal profile of the E-PBF build at a location of 23 mm from the top of the build, using a semi-analytical heat conduction model. This profile consists of the time taken to deposit 460 layers until final cooling, as shown in Fig. 4a. Fig. 4b-d show the magnified regions of Fig. 4a and reveal the first 20 layers from the top, a single layer (first layer from the top), and the time taken for the build to cool after the last layer deposition, respectively.

The peak temperatures experienced by previous layers decrease progressively as the number of layers increases but never fall below the build preheat temperature (1000 °C). Our simulated thermal cycle may not completely capture the complexity of the actual thermal cycle utilized in the E-PBF build. For instance, the top layer (Fig. 4c), also representing the first deposit’s thermal profile without additional cycles (from powder heating, melting, to solidification), recorded the highest peak temperature of 1390 °C. Although this temperature is above the melting range of the alloy (1230–1360 °C) [62], we believe a much higher temperature was produced by the electron beam to melt the powder. Nevertheless, the solidification temperature and dynamics are outside the scope of this study as our focus is on the solid-state phase transformations during deposition. It takes ∼25 s for each layer to be deposited and cooled to the build temperature. The interlayer dwell time is 125 s. The time taken for the build to cool to room temperature (RT) after final layer deposition is ∼4.7 hrs (17,000 s).

3.3.2. MatCalc simulation

During the MatCalc simulation, the matrix phase is defined as γ. γ′, and MC carbide are included as possible precipitates. The domain of these precipitates is set to be the matrix (γ), and nucleation is assumed to be homogenous. In homogeneous nucleation, all atoms of the unit volume are assumed to be potential nucleation sites. Table 3 shows the computational parameters used in the simulation. All other parameters were set at default values as recommended in the version 6.04.0011 of MatCalc. The values for the interfacial energies are automatically calculated according to the generalized nearest neighbor broken bond model and is one of the most outstanding features in MatCalc [56], [57], [58]. It should be noted that the elastic misfit strain was not included in the calculation. The output of MatCalc includes phase fraction, size, nucleation rate, and composition of the precipitates. The phase fraction in MatCalc is the volume fraction. Although the experimental phase fraction is the measured area fraction, it is relatively similar to the volume fraction. This is because of the generally larger precipitate size and similar morphology at the various locations along the build [63]. A reliable phase fraction comparison between experiment and simulation can therefore be made.

Table 3. Computational parameters used in the simulation.

γ′ = 0.080–0.140 J/m^{2} and MC carbide = 0.410–0.430 J/m^{2}

3.3.2.1. Precipitate phase fraction

Fig. 5a shows the simulated phase fraction of γ′ and MC carbide during thermal cycling. Fig. 5b is a magnified view of 5a showing the simulated phase fraction at the center points of the top 70 layers, whereas Fig. 5c corresponds to the first two layers from the top. As mentioned earlier, the top layer (460th layer) represents the microstructure after solidification. The microstructure of the layers below is determined by the number of thermal cycles, which increases with distance to the top. For example, layers 459, 458, 457, up to layer 1 (region of interest) experience 1, 2, 3 and 459 thermal cycles, respectively. In the top layer in Fig. 5c, the volume fraction of γ′ and carbides increases with temperature. For γ′, it decreases to zero when the temperature is above the solvus temperature after a few seconds. Carbides, however, remain constant in their volume fraction reaching equilibrium (phase fraction ∼ 0.9%) in a short time. The topmost layer can be compared to the first deposit, and the peak in temperature symbolizes the stage where the electron beam heats the powder until melting. This means γ′ and carbide precipitation might have started in the powder particles during heating from the build temperature and electron beam until the onset of melting, where γ′ dissolves, but carbides remain stable [28].

During cooling after deposition, γ′ reprecipitates at a temperature of 1085 °C, which is below its solvus temperature. As cooling progresses, the phase fraction increases steadily to ∼27% and remains constant at 1000 °C (elevated build temperature). The calculated equilibrium fraction of phases by MatCalc is used to show the complex precipitation characteristics in this alloy. Fig. 6 shows that MC carbides form during solidification at 1320 °C, followed by γ′, which precipitate when the solidified layer cools to 1140 °C. This indicates that all deposited layers might contain a negligible amount of these precipitates before subsequent layer deposition, while being at the 1000 °C build temperature or during cooling to RT. The phase diagram also shows that the equilibrium fraction of the γ′ increases as temperature decreases. For instance, at 1000, 900, and 800 °C, the phase fractions are ∼30%, 38%, and 42%, respectively.

Deposition of subsequent layers causes previous layers to undergo phase transformations as they are exposed to several thermal cycles with different peak temperatures. In Fig. 5c, as the subsequent layer is being deposited, γ′ in the previous layer (459th layer) begins to dissolve as the temperature crosses the solvus temperature. This is witnessed by the reduction of the γ′ phase fraction. This graph also shows how this phase dissolves during heating. However, the phase fraction of MC carbide remains stable at high temperatures and no dissolution is seen during thermal cycling. Upon cooling, the γ′ that was dissolved during heating reprecipitates with a surge in the phase fraction until 1000 °C, after which it remains constant. This microstructure is similar to the solidification microstructure (layer 460), with a similar γ′ phase fraction (∼27%).

The complete dissolution and reprecipitation of γ′ continue for several cycles until the 50th layer from the top (layer 411), where the phase fraction does not reach zero during heating to the peak temperature (see Fig. 5d). This indicates the ‘partial’ dissolution of γ′, which continues progressively with additional layers. It should be noted that the peak temperatures for layers that underwent complete dissolution were much higher (1170–1300 °C) than the γ′ solvus.

The dissolution and reprecipitation of γ′ during thermal cycling are further confirmed in Fig. 7, which summarizes the nucleation rate, phase fraction, and concentration of major elements that form γ′ in the matrix. Fig. 7b magnifies a single layer (3rd layer from top) within the full dissolution region in Fig. 7a to help identify the nucleation and growth mechanisms. From Fig. 7b, γ′ nucleation begins during cooling whereby the nucleation rate increases to reach a maximum value of approximately 1 × 10^{20} m^{−3}s^{−1}. This fast kinetics implies that some rearrangement of atoms is required for γ′ precipitates to form in the matrix [65], [66]. The matrix at this stage is in a non-equilibrium condition. Its composition is similar to the nominal composition and remains unchanged. The phase fraction remains insignificant at this stage although nucleation has started. The nucleation rate starts declining upon reaching the peak value. Simultaneously, diffusion-controlled growth of existing nuclei occurs, depleting the matrix of γ′ forming elements (Al and Ti). Thus, from (7), (11), ∆�vol continuously decreases until nucleation ceases. The growth of nuclei is witnessed by the increase in phase fraction until a constant level is reached at 27% upon cooling to and holding at build temperature. This nucleation event is repeated several times.

At the onset of partial dissolution, the nucleation rate jumps to 1 × 10^{21} m^{−3}s^{−1}, and then reduces sharply at the middle stage of partial dissolution. The nucleation rate reaches 0 at a later stage. Supplementary Fig. S1 shows a magnified view of the nucleation rate, phase fraction, and thermal profile, underpinning this trend. The jump in nucleation rate at the onset is followed by a progressive reduction in the solute content of the matrix. The peak temperatures (∼1130–1160 °C) are lower than those in complete dissolution regions but still above or close to the γ′ solvus. The maximum phase fraction (∼27%) is similar to that of the complete dissolution regions. At the middle stage, the reduction in nucleation rate is accompanied by a sharp drop in the matrix composition. The γ′ fraction drops to ∼24%, where the peak temperatures of the layers are just below or at γ′ solvus. The phase fraction then increases progressively through the later stage of partial dissolution to ∼30% towards the end of thermal cycling. The matrix solute content continues to drop although no nucleation event is seen. The peak temperatures are then far below the γ′ solvus. It should be noted that the matrix concentration after complete dissolution remains constant. Upon cooling to RT after final layer deposition, the nucleation rate increases again, indicating new nucleation events. The phase fraction reaches ∼40%, with a further depletion of the matrix in major γ′ forming elements.

3.3.2.2. γ′ size distribution

Fig. 8 shows histograms of the γ′ precipitate size distributions (PSD) along the build height during deposition. These PSDs are predicted at the end of each layer of interest just before final cooling to room temperature, to separate the role of thermal cycles from final cooling on the evolution of γ′. The PSD for the top layer (layer 460) is shown in Fig. 8a (last solidified region with solidification microstructure). The γ′ size ranges from 120 to 230 nm and is similar to the 44 layers below (2.2 mm from the top).

Further down the build, γ′ begins to coarsen after layer 417 (44th layer from top). Fig. 8c shows the PSD after the 44th layer, where the γ′ size exhibits two peaks at ∼120–230 and ∼300 nm, with most of the population being in the former range. This is the onset of partial dissolution where simultaneously with the reprecipitation and growth of fresh γ′, the undissolved γ′ grows rapidly through diffusive transport of atoms to the precipitates. This is shown in Fig. 8c, where the precipitate class sizes between 250 and 350 represent the growth of undissolved γ′. Although this continues in the 416th layer, the phase fractions plot indicates that the onset of partial dissolution begins after the 411th layer. This implies that partial dissolution started early, but the fraction of undissolved γ′ was too low to impact the phase fraction. The reprecipitated γ′ are mostly in the 100–220 nm class range and similar to those observed during full dissolution.

As the number of layers increases, coarsening intensifies with continued growth of more undissolved γ′, and reprecipitation and growth of partially dissolved ones. Fig. 8d, e, and f show this sequence. Further down the build, coarsening progresses rapidly, as shown in Figs. 8d, 8e, and 8f. The γ′ size ranges from 120 to 1100 nm, with the peaks at 160, 180, and 220 nm in Figs. 8d, 8e, and 8f, respectively. Coarsening continues until nucleation ends during dissolution, where only the already formed γ′ precipitates continue to grow during further thermal cycling. The γ′ size at this point is much larger, as observed in layers 361 and 261, and continues to increase steadily towards the bottom (layer 1). Two populations in the ranges of ∼380–700 and ∼750–1100 nm, respectively, can be seen. The steady growth of γ′ towards the bottom is confirmed by the gradual decrease in the concentration of solute elements in the matrix (Fig. 7a). It should be noted that for each layer, the γ′ class with the largest size originates from continuous growth of the earliest set of the undissolved precipitates.

Fig. 9, Fig. 10 and supplementary Figs. S2 and S3 show the γ′ size evolution during heating and cooling of a single layer in the full dissolution region, and early, middle stages, and later stages of partial dissolution, respectively. In all, the size of γ′ reduces during layer heating. Depending on the peak temperature of the layer which varies with build height, γ′ are either fully or partially dissolved as mentioned earlier. Upon cooling, the dissolved γ′ reprecipitate.

In Fig. 9, those layers that underwent complete dissolution (top layers) were held above γ′ solvus temperature for longer. In Fig. 10, layers at the early stage of partial dissolution spend less time in the γ′ solvus temperature region during heating, leading to incomplete dissolution. In such conditions, smaller precipitates are fully dissolved while larger ones shrink [67]. Layers in the middle stages of partial dissolution have peak temperatures just below or at γ′ solvus, not sufficient to achieve significant γ′ dissolution. As seen in supplementary Fig. S2, only a few smaller γ′ are dissolved back into the matrix during heating, i.e., growth of precipitates is more significant than dissolution. This explains the sharp decrease in concentration of Al and Ti in the matrix in this layer.

The previous sections indicate various phenomena such as an increase in phase fraction, further depletion of matrix composition, and new nucleation bursts during cooling. Analysis of the PSD after the final cooling of the build to room temperature allows a direct comparison to post-printing microstructural characterization. Fig. 11 shows the γ′ size distribution of layer 1 (460th layer from the top) after final cooling to room temperature. Precipitation of secondary γ′ is observed, leading to the multimodal size distribution of secondary and primary γ′. The secondary γ′ size falls within the 10–80 nm range. As expected, a further growth of the existing primary γ′ is also observed during cooling.

3.3.2.3. γ′ chemistry after deposition

Fig. 12 shows the concentration of the major elements that form γ′ (Al, Ti, and Ni) in the primary and secondary γ′ at the bottom of the build, as calculated by MatCalc. The secondary γ′ has a higher Al content (13.5–14.5 at% Al), compared to 13 at% Al in the primary γ′. Additionally, within the secondary γ′, the smallest particles (∼10 nm) have higher Al contents than larger ones (∼70 nm). In contrast, for the primary γ′, there is no significant variation in the Al content as a function of their size. The Ni concentration in secondary γ′ (71.1–72 at%) is also higher in comparison to the primary γ′ (70 at%). The smallest secondary γ′ (∼10 nm) have higher Ni contents than larger ones (∼70 nm), whereas there is no substantial change in the Ni content of primary γ′, based on their size. As expected, Ti shows an opposite size-dependent variation. It ranges from ∼ 7.7–8.7 at% Ti in secondary γ′ to ∼9.2 at% in primary γ′. Similarly, within the secondary γ′, the smallest (∼10 nm) have lower Al contents than the larger ones (∼70 nm). No significant variation is observed for Ti content in primary γ′.

4. Discussion

A combined modelling method is utilized to study the microstructural evolution during E-PBF of IN738. The presented results are discussed by examining the precipitation and dissolution mechanism of γ′ during thermal cycling. This is followed by a discussion on the phase fraction and size evolution of γ′ during thermal cycling and after final cooling. A brief discussion on carbide morphology is also made. Finally, a comparison is made between the simulation and experimental results to assess their agreement.

4.1. γ′ morphology as a function of build height

4.1.1. Nucleation of γ′

The fast precipitation kinetics of the γ′ phase enables formation of γ′ upon quenching from higher temperatures (above solvus) during thermal cycling [66]. In Fig. 7b, for a single layer in the full dissolution region, during cooling, the initial increase in nucleation rate signifies the first formation of nuclei. The slight increase in nucleation rate during partial dissolution, despite a decrease in the concentration of γ′ forming elements, may be explained by the nucleation kinetics. During partial dissolution and as the precipitates shrink, it is assumed that the regions at the vicinity of partially dissolved precipitates are enriched in γ′ forming elements [68], [69]. This differs from the full dissolution region, in which case the chemical composition is evenly distributed in the matrix. Several authors have attributed the solute supersaturation of the matrix around primary γ′ to partial dissolution during isothermal ageing [69], [70], [71], [72]. The enhanced supersaturation in the regions close to the precipitates results in a much higher driving force for nucleation, leading to a higher nucleation rate upon cooling. This phenomenon can be closely related to the several nucleation bursts upon continuous cooling of Ni-based superalloys, where second nucleation bursts exhibit higher nucleation rates [38], [68], [73], [74].

At middle stages of partial dissolution, the reduction in the nucleation rate indicates that the existing composition and low supersaturation did not trigger nucleation as the matrix was closer to the equilibrium state. The end of a nucleation burst means that the supersaturation of Al and Ti has reached a low level, incapable of providing sufficient driving force during cooling to or holding at 1000 °C for further nucleation [73]. Earlier studies on Ni-based superalloys have reported the same phenomenon during ageing or continuous cooling from the solvus temperature to RT [38], [73], [74].

4.1.2. Dissolution of γ′ during thermal cycling

γ′ dissolution kinetics during heating are fast when compared to nucleation due to exponential increase in phase transformation and diffusion activities with temperature [65]. As shown in Fig. 9, Fig. 10, and supplementary Figs. S2 and S3, the reduction in γ′ phase fraction and size during heating indicates γ′ dissolution. This is also revealed in Fig. 5 where phase fraction decreases upon heating. The extent of γ′ dissolution mostly depends on the temperature, time spent above γ′ solvus, and precipitate size[75], [76], [77]. Smaller γ′ precipitates are first to be dissolved [67], [77], [78]. This is mainly because more solute elements need to be transported away from large γ′ precipitates than from smaller ones [79]. Also, a high temperature above γ′ solvus temperature leads to a faster dissolution rate[80]. The equilibrium solvus temperature of γ′ in IN738 in our MatCalc simulation (Fig. 6) and as reported by Ojo et al. [47] is 1140 °C and 1130–1180 °C, respectively. This means the peak temperature experienced by previous layers decreases progressively from γ′ supersolvus to subsolvus, near-solvus, and far from solvus as the number of subsequent layers increases. Based on the above, it can be inferred that the degree of dissolution of γ′ contributes to the gradient in precipitate distribution.

Although the peak temperatures during later stages of partial dissolution are much lower than the equilibrium γ′ solvus, γ′ dissolution still occurs but at a significantly lower rate (supplementary Fig. S3). Wahlmann et al. [28] also reported a similar case where they observed the rapid dissolution of γ′ in CMSX-4 during fast heating and cooling cycles at temperatures below the γ′ solvus. They attributed this to the γ′ phase transformation process taking place in conditions far from the equilibrium. While the same reasoning may be valid for our study, we further believe that the greater surface area to volume ratio of the small γ′ precipitates contributed to this. This ratio means a larger area is available for solute atoms to diffuse into the matrix even at temperatures much below the solvus [81].

4.2. γ′ phase fraction and size evolution

4.2.1. During thermal cycling

In the first layer, the steep increase in γ′ phase fraction during heating (Fig. 5), which also represents γ′ precipitation in the powder before melting, has qualitatively been validated in [28]. The maximum phase fraction of 27% during the first few layers of thermal cycling indicates that IN738 theoretically could reach the equilibrium state (∼30%), but the short interlayer time at the build temperature counteracts this. The drop in phase fraction at middle stages of partial dissolution is due to the low number of γ′ nucleation sites [73]. It has been reported that a reduction of γ′ nucleation sites leads to a delay in obtaining the final volume fraction as more time is required for γ′ precipitates to grow and reach equilibrium [82]. This explains why even upon holding for 150 s before subsequent layer deposition, the phase fraction does not increase to those values that were observed in the previous full γ′ dissolution regions. Towards the end of deposition, the increase in phase fraction to the equilibrium value of 30% is as a result of the longer holding at build temperature or close to it [83].

During thermal cycling, γ′ particles begin to grow immediately after they first precipitate upon cooling. This is reflected in the rapid increase in phase fraction and size during cooling in Fig. 5 and supplementary Fig. S2, respectively. The rapid growth is due to the fast diffusion of solute elements at high temperatures [84]. The similar size of γ′ for the first 44 layers from the top can be attributed to the fact that all layers underwent complete dissolution and hence, experienced the same nucleation event and growth during deposition. This corresponds with the findings by Balikci et al. [85], who reported that the degree of γ′ precipitation in IN738LC does not change when a solution heat treatment is conducted above a certain critical temperature.

The increase in coarsening rate (Fig. 8) during thermal cycling can first be ascribed to the high peak temperature of the layers [86]. The coarsening rate of γ′ is known to increase rapidly with temperature due to the exponential growth of diffusion activity. Also, the simultaneous dissolution with coarsening could be another reason for the high coarsening rate, as γ′ coarsening is a diffusion-driven process where large particles grow by consuming smaller ones [78], [84], [86], [87]. The steady growth of γ′ towards the bottom of the build is due to the much lower layer peak temperature, which is almost close to the build temperature, and reduced dissolution activity, as is seen in the much lower solute concentration in γ′ compared to those in the full and partial dissolution regions.

4.2.2. During cooling

The much higher phase fraction of ∼40% upon cooling signifies the tendency of γ′ to reach equilibrium at lower temperatures (Fig. 4). This is due to the precipitation of secondary γ′ and a further increase in the size of existing primary γ′, which leads to a multimodal size distribution of γ′ after cooling [38], [73], [88], [89], [90]. The reason for secondary γ′ formation during cooling is as follows: As cooling progresses, it becomes increasingly challenging to redistribute solute elements in the matrix owing to their lower mobility [38], [73]. A higher supersaturation level in regions away from or free of the existing γ′ precipitates is achieved, making them suitable sites for additional nucleation bursts. More cooling leads to the growth of these secondary γ′ precipitates, but as the temperature and in turn, the solute diffusivity is low, growth remains slow.

4.3. Carbides

MC carbides in IN738 are known to have a significant impact on the high-temperature strength. They can also act as effective hardening particles and improve the creep resistance [91]. Precipitation of MC carbides in IN738 and several other superalloys is known to occur during solidification or thermal treatments (e.g., hot isostatic pressing) [92]. In our case, this means that the MC carbides within the E-PBF build formed because of the thermal exposure from the E-PBF thermal cycle in addition to initial solidification. Our simulation confirms this as MC carbides appear during layer heating (Fig. 5). The constant and stable phase fraction of MC carbides during thermal cycling can be attributed to their high melting point (∼1360 °C) and the short holding time at peak temperatures [75], [93], [94]. The solvus temperature for most MC carbides exceeds most of the peak temperatures observed in our simulation, and carbide dissolution kinetics at temperatures above the solvus are known to be comparably slow [95]. The stable phase fraction and random distribution of MC carbides signifies the slight influence on the gradient in hardness.

4.4. Comparison of simulations and experiments

4.4.1. Precipitate phase fraction and morphology as a function of build height

A qualitative agreement is observed for the phase fraction of carbides, i.e. ∼0.8% in the experiment and ∼0.9% in the simulation. The phase fraction of γ′ differs, with the experiment reporting a value of ∼51% and the simulation, 40%. Despite this, the size distribution of primary γ′ along the build shows remarkable consistency between experimental and computational analyses. It is worth noting that the primary γ′ morphology in the experimental analysis is observed in the as-fabricated state, whereas the simulation (Fig. 8) captures it during deposition process. The primary γ′ size in the experiment is expected to experience additional growth during the cooling phase. Regardless, both show similar trends in primary γ′ size increments from the top to the bottom of the build. The larger primary γ’ size in the simulation versus the experiment can be attributed to the fact that experimental and simulation results are based on 2D and 3D data, respectively. The absence of stereological considerations [96] in our analysis could have led to an underestimation of the precipitate sizes from SEM measurements. The early starts of coarsening (8th layer) in the experiment compared to the simulation (45th layer) can be attributed to a higher actual γ′ solvus temperature than considered in our simulation [47]. The solvus temperature of γ′ in a Ni-based superalloy is mainly determined by the detailed composition. A high amount of Cr and Co are known to reduce the solvus temperature, whereas Ta and Mo will increase it [97], [98], [99]. The elemental composition from our experimental work was used for the simulation except for Ta. It should be noted that Ta is not included in the thermodynamic database in MatCalc used, and this may have reduced the solvus temperature. This could also explain the relatively higher γ′ phase fraction in the experiment than in simulation, as a higher γ′ solvus temperature will cause more γ′ to precipitate and grow early during cooling [99], [100].

Another possible cause of this deviation can be attributed to the extent of γ′ dissolution, which is mainly determined by the peak temperature. It can be speculated that individual peak temperatures at different layers in the simulation may have been over-predicted. However, one needs to consider that the true thermal profile is likely more complicated in the actual E-PBF process [101]. For example, the current model assumes that the thermophysical properties of the material are temperature-independent, which is not realistic. Many materials, including IN738, exhibit temperature-dependent properties such as thermal conductivity, specific heat capacity, and density [102]. This means that heat transfer simulations may underestimate or overestimate the temperature gradients and cooling rates within the powder bed and the solidified part. Additionally, the model does not account for the reduced thermal diffusivity through unmelted powder, where gas separating the powder acts as insulation, impeding the heat flow [1]. In E-PBF, the unmelted powder regions with trapped gas have lower thermal diffusivity compared to the fully melted regions, leading to localized temperature variations, and altered solidification behavior. These limitations can impact the predictions, particularly in relation to the carbide dissolution, as the peak temperatures may be underestimated.

While acknowledging these limitations, it is worth emphasizing that achieving a detailed and accurate representation of each layer’s heat source would impose tough computational challenges. Given the substantial layer count in E-PBF, our decision to employ a semi-analytical approximation strikes a balance between computational feasibility and the capture of essential trends in thermal profiles across diverse build layers. In future work, a dual-calibration strategy is proposed to further reduce simulation-experiment disparities. By refining temperature-independent thermophysical property approximations and absorptivity in the heat source model, and by optimizing interfacial energy descriptions in the kinetic model, the predictive precision could be enhanced. Further refining the simulation controls, such as adjusting the precipitate class size may enhance quantitative comparisons between modeling outcomes and experimental data in future work.

4.4.2. Multimodal size distribution of γ′ and concentration

Another interesting feature that sees qualitative agreement between the simulation and the experiment is the multimodal size distribution of γ′. The formation of secondary γ′ particles in the experiment and most E-PBF Ni-based superalloys is suggested to occur at low temperatures, during final cooling to RT [16], [73], [90]. However, so far, this conclusion has been based on findings from various continuous cooling experiments, as the study of the evolution during AM would require an in-situ approach. Our simulation unambiguously confirms this in an AM context by providing evidence for secondary γ′ precipitation during slow cooling to RT. Additionally, it is possible to speculate that the chemical segregation occurring during solidification, due to the preferential partitioning of certain elements between the solid and liquid phases, can contribute to the multimodal size distribution during deposition [51]. This is because chemical segregation can result in variations in the local composition of superalloys, which subsequently affects the nucleation and growth of γ′. Regions with higher concentrations of alloying elements will encourage the formation of larger γ′ particles, while regions with lower concentrations may favor the nucleation of smaller precipitates. However, it is important to acknowledge that the elevated temperature during the E-PBF process will largely homogenize these compositional differences [103], [104].

A good correlation is also shown in the composition of major γ′ forming elements (Al and Ti) in primary and secondary γ′. Both experiment and simulation show an increasing trend for Al content and a decreasing trend for Ti content from primary to secondary γ′. The slight composition differences between primary and secondary γ′ particles are due to the different diffusivity of γ′ stabilizers at different thermal conditions [105], [106]. As the formation of multimodal γ′ particles with different sizes occurs over a broad temperature range, the phase chemistry of γ′ will be highly size dependent. The changes in the chemistry of various γ′ (primary, secondary, and tertiary) have received significant attention since they have a direct influence on the performance [68], [105], [107], [108], [109]. Chen et al. [108], [109], reported a high Al content in the smallest γ′ precipitates compared to the largest, while Ti showed an opposite trend during continuous cooling in a RR1000 Ni-based superalloy. This was attributed to the temperature and cooling rate at which the γ′ precipitates were formed. The smallest precipitates formed last, at the lowest temperature and cooling rate. A comparable observation is evident in the present investigation, where the secondary γ′ forms at a low temperature and cooling rate in comparison to the primary. The temperature dependence of γ′ chemical composition is further evidenced in supplementary Fig. S4, which shows the equilibrium chemical composition of γ′ as a function of temperature.

5. Conclusions

A correlative modelling approach capable of predicting solid-state phase transformations kinetics in metal AM was developed. This approach involves computational simulations with a semi-analytical heat transfer model and the MatCalc thermo-kinetic software. The method was used to predict the phase transformation kinetics and detailed morphology and chemistry of γ′ and MC during E-PBF of IN738 Ni-based superalloy. The main conclusions are:

1.The computational simulations are in qualitative agreement with the experimental observations. This is particularly true for the γ′ size distribution along the build height, the multimodal size distribution of particles, and the phase fraction of MC carbides.

2.The deviations between simulation and experiment in terms of γ′ phase fraction and location in the build are most likely attributed to a higher γ′ solvus temperature during the experiment than in the simulation, which is argued to be related to the absence of Ta in the MatCalc database.

3.The dissolution and precipitation of γ′ occur fast and under non-equilibrium conditions. The level of γ′ dissolution determines the gradient in γ′ size distribution along the build. After thermal cycling, the final cooling to room temperature has further significant impacts on the final γ′ size, morphology, and distribution.

4.A negligible amount of γ′ forms in the first deposited layer before subsequent layer deposition, and a small amount of γ′ may also form in the powder induced by the 1000 °C elevated build temperature before melting.

Our findings confirm the suitability of MatCalc to predict the microstructural evolution at various positions throughout a build in a Ni-based superalloy during E-PBF. It also showcases the suitability of a tool which was originally developed for traditional thermo-mechanical processing of alloys to the new additive manufacturing context. Our simulation capabilities are likely extendable to other alloy systems that undergo solid-state phase transformations implemented in MatCalc (various steels, Ni-based superalloys, and Al-alloys amongst others) as well as other AM processes such as L-DED and L-PBF which have different thermal cycle characteristics. New tools to predict the microstructural evolution and properties during metal AM are important as they provide new insights into the complexities of AM. This will enable control and design of AM microstructures towards advanced m