Temperature effects on the energetics of the 90° partial dislocation were investigated by using non-equilibrium methods to estimate free energies, combined with Monte Carlo simulations. The atomic interactions were described by Tersoff and environment-dependent interatomic potentials. The results indicated that the vibrational entropy had the effect of increasing the difference in free energy between the 2 possible reconstructions of the 90° partial: single-period and double-period. This effect further increased the energetic stability of the double-period reconstruction at high temperatures.

The results also indicated that anharmonic effects could play an important role in determining the structural properties of these defects in the high-temperature regime.

Temperature Effects on Dislocation Core Energies in Silicon and Germanium. C.R.Miranda, R.W.Nunes, A.Antonelli: Physical Review B, 2003, 67[23], 235201 (8pp)