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.

Intrinsic Point Defects in Crystalline Silicon: Tight-Binding Molecular Dynamics Studies of Self-Diffusion, Interstitial-Vacancy Recombination, and Formation Volumes. M.Tang, L.Colombo, J.Zhu, T.Diaz de la Rubia: Physical Review B, 1997, 55[21], 14279-89