Molecular dynamics simulations, using the Stillinger-Weber interatomic potential, were used to make estimates of the equilibrium and transport properties of self-interstitials and vacancies in crystalline samples at high temperatures. The equilibrium configurations were predicted to be a <110> dumb-bell for a self-interstitial, and an inwardly relaxed configuration for a vacancy. Both structures exhibited considerable delocalization with increasing temperature. This led to a strong temperature dependence of the entropy of formation; as suggested by diffusion experiments. The diffusion coefficients and mechanisms were predicted as a function of temperature.

T.Sinno, Z.K.Jiang, R.A.Brown: Applied Physics Letters, 1996, 68[21], 3028-30