Role of Macroscopic Deformations in Energetics of Vacancies in Aluminum

Abstract

Electronic structure calculations on million-atom samples are employed to investigate the effect of macroscopic deformations on energetics of vacancies in aluminum. We find that volumetric strain associated with a deformation largely governs the formation energies of monovacancies and divacancies. The calculations suggest that nucleation of these defects is increasingly favorable under volumetric expansion, so much to the point that they become thermodynamically favorable under large positive volumetric strains. On the contrary, on an average, existing vacancies are found to bind preferentially under compressive volumetric strains. Shear deformations did not affect the formation energies of vacancies, but strongly influenced the 110 divacancy binding energies, causing them to orient under energetically preferential directions.