First-principles calculations for vacancy formation energies in Cu-based alloys

Abstract We present the first-principles calculations for the vacancy formation energies in Cu-based alloys. The calculations are based on the generalized-gradient approximation in density functional theory and apply the Korringa–Kohn–Rostoker Green's function method for impurity calculations. The alloy effect is taken into account by the direct configurational averaging method. The calculated results reproduce quantitatively well the experimental vacancy formation energies obtained from the positron annihilation measurement.