Temperature effects on dislocation core energies in silicon and germanium

Details Temperature effects on dislocation core energies in silicon and germanium Temperature effects on dislocation core energies in silicon and germanium

2004-09-20

arxiv.org/abs/cond-mat/0409513v1

Physical Review B vol 67, paper# 235201, 2003

Physics

Condensed Matter

Materials Science

8 pages in two-column physical-review format with six figures

Scientific paper

10.1103/PhysRevB.67.235201

Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are described by Tersoff and EDIP interatomic potentials. Our results indicate that the vibrational entropy has the effect of increasing the difference in free energy between the two possible reconstructions of the 90-degree partial, namely, the single-period and the double-period geometries. This effect further increases the energetic stability of the double-period reconstruction at high temperatures. The results also indicate that anharmonic effects may play an important role in determining the structural properties of these defects in the high-temperature regime.

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