Cumulant expansion and thermodynamic integration techniques, among others, were used to deduce the electrically neutral point defect free energies of formation and migration. It was found that the thermodynamic integration method was best. The free energies, enthalpies and entropies of both formation and migration were obtained as a function of temperature by applying the Tersoff potential energy function to various types of point defect. Equilibrium point defect populations and diffusion coefficients were predicted as a function of temperature. Frenkel defect formation near to the Si melting point was simulated in order to show that no activation barrier to point defect recombination existed.

P.J.Ungar, T.Halicioglu, W.A.Tiller: Physical Review B, 1994, 50[11], 7344-57