Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Abstract

Abstract Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local level for dislocation transmission through grain boundaries remains challenging. Therefore, there have been many efforts to systematically generate datasets of dislocation-grain boundary interactions (DGI) via computational models such as molecular dynamics simulations. So far, most DGI datasets have focused only on the subset of nominal minimum-energy grain boundary structures, which limits their applicability, especially to materials processed far from equilibrium. We present a comprehensive database of dislocation-grain boundary interactions for edge, screw, and 60° mixed dislocation with 330 and 257 symmetric tilt grain boundaries (total of 587) in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable structures. The dataset contains the outcomes for 5234 unique interactions for various dislocation types, grain boundary structures, and applied shear stresses.