Tight-binding simulations were used to study self-diffusion, interstitial-vacancy recombination and formation volumes of point defects in crystalline silicon. The results showed that self-diffusion was dominated by vacancies at low temperatures and by interstitials at high temperature. Interstitial-vacancy recombination at room temperature led to the formation of a metastable interstitial-vacancy complex which had an annihilation energy barrier of 1.1eV. The interstitial and vacancy relaxation volumes in silicon 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. Tang, M., Colombo, L., Zhu, J., Diaz De La Rubia, T.: Physical Review B, 1997, 55[21], 14279-89