The thermodynamic integration method was incorporated into the tight-binding molecular-dynamics scheme in order to deduced the formation free energies of native point defects in bulk Si. By combining previous simulated diffusivity data with the present free-energy estimates, a thorough quantum-mechanical picture of self-diffusion in Si was presented that was consistent with state-of-the-art experimental data and was able to predict separately the vacancy and self-interstitial contributions.

Silicon Self-Diffusion Constants by Tight-Binding Molecular Dynamics. A.Jääskeläinen, L.Colombo, R.Nieminen: Physical Review B, 2001, 64[23], 233203 (3pp)