Σ3 grain boundary dynamics studied by atomistic spherical bicrystal modeling

Abstract

In this study, we propose an atomistic spherical bicrystal model that employs the synthetic driving force method to investigate the dynamics of curved interfaces. The model allows tracking the migration and faceting of spherical grain boundaries. As a demonstration case, a simulation for a grain boundary with Σ3 misorientation is performed. A subsequent analysis of interface energy and stiffness is performed, whereby it is found that the dynamics of [111] and [ 1 ¯ 1 ¯ 2 ] segments in the Σ3 boundary plane fundamental zone follow energy and stiffness trends, while others, e.g., the [ 0 1 ¯ 1 ] segment, do not.