Tight-binding molecular dynamics simulations were used to study the self-diffusion, interstitial-vacancy recombination, and formation volumes of point defects in crystalline samples. The results showed that self-diffusion was dominated by vacancies at low temperatures, and by interstitials at high temperatures. Interstitial-vacancy recombination at room temperature led to the formation of a metastable interstitial-vacancy complex, with an annihilation energy barrier of 1.1eV. The interstitial and vacancy relaxation volumes were approximately equal in magnitude, and opposite in sign.

M.Tang, L.Colombo, J.Zhu, T.Diaz de la Rubia: Physical Review B, 1997, 55[21], 14279-89