The free energy of the concerted exchange mechanism for self-diffusion in silicon was estimated using the thermodynamic integration method and Monte Carlo simulations with an interatomic potential fitted to local density approximation calculations. Anharmonicity and relaxation were fully taken into account in the calculations, the phase space being extensively explored by the simulations. The results indicated that the concerted exchange mechanism could make a significant contribution to the self-diffusion constant in silicon.

Free Energy of the Concerted-Exchange Mechanism for Self-Diffusion in Silicon. A.Antonelli, S.Ismail-Beigi, E.Kaxiras, K.C.Pandey: Physical Review B, 1996, 53[3], 1310-4