Dislocation-grain boundary interaction dataset for FCC Cu

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic structures on the outcome of this interaction can accelerate new alloy design strategies that tailors materials' microstructures. Previous studies have focused only on the subset of minimum-energy grain boundary structures. We present a comprehensive database of dislocation-grain boundary interaction for edge, screw, and 60o mixed dislocation with 587 < 110 > and < 112 > symmetric tilt grain boundary in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable ones. The dataset contains the outcomes for 5234 unique interactions with a particular dislocation type, grain boundary structure, and applied shear stress.