Temperature effects on dislocation core energies in silicon and germanium

Article

关键词: 90-DEGREES PARTIAL DISLOCATION;    PERIOD-DOUBLED CORE;    INTERATOMIC POTENTIALS;    SEMICONDUCTORS;    RECONSTRUCTION;    DIAMOND;    MODELS;    KINKS;   

DOI  :  10.1103/PhysRevB.67.235201

来源: SCIE

【 摘 要 】

Temperature effects on the energetics of the 90degrees partial dislocation in silicon and germanium are investigated, using nonequilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are described by Tersoff and environment-dependent 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 90degrees 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.

【 授权许可】

Free