Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/95461
Type: Artigo de periódico
Title: Free Energy Of The Concerted-exchange Mechanism For Self-diffusion In Silicon
Author: Antonelli A.
Ismail-Beigi S.
Kaxiras E.
Pandey K.C.
Abstract: The free energy of the concerted exchange mechanism for self-diffusion in silicon is estimated using the thermodynamic integration method and Monte Carlo (MC) simulations with an interatomic potential fitted to reproduce local-density-approximation calculations. Anharmonicity and relaxation are fully taken into account in the calculations, since the phase space is extensively explored by the MC simulations. The results indicate that the concerted exchange mechanism can have a significant contribution to the self-diffusion constant in silicon.
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Rights: aberto
Identifier DOI: 
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0010311466&partnerID=40&md5=1f0f6774a6600078e8f8ffc2baaa2254
Date Issue: 1996
Appears in Collections:Unicamp - Artigos e Outros Documentos

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