Interaction of vacancies with a grain boundary in aluminum: A first-principles study

Abstract

We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared for the nearest-neighbor atoms from the defects, and the former is found to be smaller than the latter. The formation energy of a vacancy placed at various layers in the grain boundary has been calculated and we find that the grain boundary does not always act as sinks for vacancies. In fact, it costs more energy to form a vacancy at the boundary plane than in the bulk, although the rest of the grain boundary region does attract vacancies. The microscopic mechanisms of grain boundary sliding and migration are investigated thoroughly with and without a vacancy. We find that although the vacancy can hinder the grain boundary motion by tripling the energy barrier of sliding and migration, it can not inhibit or even delay the migration process. The vacancy placed at the first layer from the interface is found to be trapped at the layer and not able to follow the migrating interface.