RECONSTRUCTION OF GRAIN-BOUNDARIES IN COPPER AND GOLD BY SIMULATION

The reconstructions of high-angle twist grain boundaries on the four d ensest atomic planes in fcc copper, as described by a Lennard-Jones po tential, and gold, as described by an embedded-atom-method potential, are investigated using the recently developed method of grand-canonica l simulated quenching. It is found that the grain boundaries on the wi dely spaced (111) and (100) planes do not reconstruct, while those on the less widely spaced (110) and (113) planes do reconstruct. The effe ct that reconstruction can have on the physical properties of an inter facial system is illustrated by comparing the elastic properties and i deal cleavage energies of reconstructed grain boundaries with those of corresponding unreconstructed grain boundaries.