Ab initio study of strain-driven vacancy clustering in aluminum

Abstract

Here, we present a first-principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the influence of hydrostatic strains on clustering in tri-, quad-, and heptavacancies. We find that compressive strains are a key driving force for vacancy aggregation, particularly for collapse of clusters on the (111) plane, consistent with prior experimental observations of vacancy clusters on this plane. Notably, we find that the heptavacancy on the (111) plane collapses to form a prismatic dislocation loop for hydrostatic compressive strains exceeding 5%, highlighting the critical role of such strains in prismatic dislocation loop nucleation in aluminum.