The thermodynamic properties of atom-vacancy solid solutions were investigated by performing molecular dynamics calculations that were based upon N-body potentials. It was noted that the effect, upon the thermodynamic properties, of an atom-vacancy solid solution of a metal lattice with vacancies was a consequence of the non-trivial response of relaxations to an applied pressure. It arose from 2 factors. One was the interaction of vacancies, even when their concentration was small, and the other was the non-pairwise nature of interatomic forces in metals. In the case of Cu, the vacancy concentration dependence of the thermodynamic properties were analyzed by making high-pressure simulations. The resultant pressure-induced properties of atom-vacancy solid solutions demonstrated the need to account for the peculiarities of the crystal structure and potential when studying the vacancy-driven properties of solids.

D.Fuks, S.Dorfman, G.Ackland: Physical Review B, 1996, 54[14], 9726-9