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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. 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 Cristais Falhas de empilhamento Germânio |
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 |
Address: | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.235201 |
Date Issue: | 2003 |
Appears in Collections: | IFGW - Artigos e Outros Documentos |
Files in This Item:
File | Description | Size | Format | |
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000184040700030.pdf | 312.29 kB | Adobe PDF | View/Open |
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