First-principles calculations were made of vacancy formation energies in Cu-based alloys. The calculations were based upon the generalized-gradient approximation in density functional theory, and the Korringa–Kohn–Rostoker Green’s function method was used for impurity calculations. The alloy effect was taken into account by using the direct configurational averaging method. The calculated results quantitatively reproduced the experimental vacancy formation energies as obtained from positron annihilation measurements.

First-Principles Calculations for Vacancy Formation Energies in Cu-Based Alloys. M.Asato, T.Hoshino: Journal of Magnetism and Magnetic Materials, 2004, 272-276[2], 1372-3