The free energies of unstable stacking-fault configurations on the glide and shuffle slip planes were calculated as a function of temperature by using a new environment-dependent interatomic potential. A molecular dynamics adiabatic switching method was used, together with appropriate periodic boundary conditions and restrictions on atomic motion that guaranteed stability. Volume relaxation of unstable stacking-fault configurations perpendicular to the slip plane was also included. The molecular dynamics results, obtained using the environment-dependent interatomic potential model, agreed quite well with previous first-principles estimates of the transition from shuffle- to glide-plane dominance as a function of temperature.

Finite-temperature molecular dynamics study of unstable stacking-fault free energies in silicon M.De Koning, A.Antonelli, M.Z.Bazant, E.Kaxiras, J.F.Justo: Physical Review B, 1998, 58[19], 12555-8