It was recalled that the curvature of Arrhenius plots was usually attributed to a divacancy contribution. Molecular dynamics simulations of Cu were performed here by using a slightly modified model potential. The results showed that divacancy effects were negligible, but that a large contribution arose from an anharmonicity of the lattice vibrations; again giving rise to a curvature of the Arrhenius plot. As a result, large corrections had to be made to vacancy formation enthalpies and entropies before they were compared with theoretical values, which were usually referred to 0K.

Anharmonic Contribution to Vacancy Formation in Cu. N.Sandberg, G.Grimvall: Physical Review B, 2001, 63[18], 184109 (5pp)