The current state of first-principles electronic-structure calculations for the defect energies of metals was reviewed. The calculations applied density functional theory, in the generalized-gradient approximation, together with a full-potential Korringa-Kohn-Rostoker Green’s function method. It was shown that the present calculations accurately reproduced experimental results for vacancy formation energies in metals, as well as bulk properties such as the equilibrium lattice parameters and bulk moduli of metals. The type of phase diagram of a binary alloy could be characterized by the interaction energies between a pair of impurity atoms in the host metal.

First-Principles Calculations for Point-Defect Energies in Metals and Phase Diagrams of Binary Alloys. M.Asato, T.Mizuno, T.Hoshino, K.Masuda-Jindo, K.Kawakami: Materials Science and Engineering A, 2001, 312[1-2], 72-6