Figure 2: Atomistic configuration of the symmetric tilt LAGB with a misorientation of 1° along the [1 1 0 2] rotation axis on the (1 1 2 0) GB plane. (a) Slab setup (110.3 × 68.0 × 2.4 nm3) of the symmetric tilt LAGB with periodic boundary conditions in x and z directions. (b) The relaxed symmetric tilt LAGB, consisting of an array of edge dislocations with identical core structures and a spacing of 18.4 nm. Atoms are colored according to the common neighbor analysis [60], with white indicating atoms at dislocation cores and red for those in the matrix. (c) Schematic of the cylindrical setup (d=18.4 nm, lz=2.4 nm) used for solute segregation calculation at the dislocation, featuring semi-fixed boundary conditions (constrained in x and y directions) at outermost layers with a thickness of 1.4 nm. (d) Hydrostatic stress map illustrating the stress fields around the dislocation core region, where blue and red regions represent compressive and tensile stress fields of the edge dislocation, respectively.

Figure 2: Atomistic configuration of the symmetric tilt LAGB with a misorientation of 1° along the [1 1 0 2] rotation axis on the (1 1 2 0) GB plane. (a) Slab setup
(110.3 × 68.0 × 2.4 nm3) of the symmetric tilt LAGB with periodic boundary conditions in x and z directions. (b) The relaxed symmetric tilt LAGB, consisting
of an array of edge dislocations with identical core structures and a spacing of 18.4 nm. Atoms are colored according to the common neighbor analysis [60], with
white indicating atoms at dislocation cores and red for those in the matrix. (c) Schematic of the cylindrical setup (d=18.4 nm, lz=2.4 nm) used for solute segregation
calculation at the dislocation, featuring semi-fixed boundary conditions (constrained in x and y directions) at outermost layers with a thickness of 1.4 nm. (d)
Hydrostatic stress map illustrating the stress fields around the dislocation core region, where blue and red regions represent compressive and tensile stress fields of
the edge dislocation, respectively.