The formation and migration of self-interstitial atoms were calculated by using atomistic simulations which were based upon the Stillinger-Weber interatomic potential. The lowest-energy configuration of an interstitial atom was deduced to be an extended configuration with a formation energy that was 1.2eV lower than the formation energy of the higher-symmetry configuration of lowest energy. The calculated lower bound for the diffusion coefficient of self-interstitials over a simple migration path was in good agreement with experimental data for temperatures ranging from 733 to 1473K.

Atomistic Calculation of the Self-Interstitial Diffusivity in Silicon. D.Maroudas, R.A.Brown: Applied Physics Letters, 1993, 62[2], 172-4