Reconstruction of grain boundaries in copper and gold by simulation

Abstract

The reconstructions of high-angle twist grain boundaries on the four densest atomic planes in fcc copper, as described by a Lennard-Jones potential, and gold, as described by an embedded-atom-method potential, are investigated using the recently developed method of grand-canonical simulated quenching. It is found that the grain boundaries on the widely spaced (111) and (100) planes do not reconstruct, while those on the less widely spaced (110) and (113) planes do reconstruct. The effect that reconstruction can have on the physical properties of an interfacial system is illustrated by comparing the elastic properties and ideal cleavage energies of reconstructed grain boundaries with those of corresponding unreconstructed grain boundaries.