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Type: Artigo
Title: Temperature effects on dislocation core energies in silicon and germanium
Author: Miranda, Caetano R.
Nunes, R. W.
Antonelli, A.
Abstract: Temperature effects on the energetics of the 90° 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 90° 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.
Subject: Silício
Falhas de empilhamento
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review B. American Physical Soc, v. 67, n. 23, 2003.
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.67.235201
Date Issue: 2003
Appears in Collections:IFGW - Artigos e Outros Documentos

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