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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleFree energy of the concerted-exchange mechanism for self-diffusions in siliconpt_BR
dc.contributor.authorAntonelli, Apt_BR
dc.contributor.authorIsmailBeigi, Spt_BR
dc.contributor.authorKaxiras, Ept_BR
dc.contributor.authorPandey, KCpt_BR
unicamp.authorHARVARD UNIV, DEPT PHYS, CAMBRIDGE, MA 02138 USA HARVARD UNIV, DIV APPL PHYS, CAMBRIDGE, MA 02138 USA IBM CORP, DIV RES, TJ WATSON RES CTR, YORKTOWN HTS, NY 10598 USApt_BR
dc.subject.wosMolecular-dynamicspt_BR
dc.subject.wosMigrationpt_BR
dc.subject.wosEntropypt_BR
dc.subject.wosInterstitialspt_BR
dc.subject.wosSipt_BR
dc.description.abstractThe 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.pt
dc.relation.ispartofPhysical Review Bpt_BR
dc.relation.ispartofabbreviationPhys. Rev. Bpt_BR
dc.publisher.cityCollege Pkpt_BR
dc.publisher.countryEUApt_BR
dc.publisherAmer Physical Socpt_BR
dc.date.issued1996pt_BR
dc.date.monthofcirculation42005pt_BR
dc.identifier.citationPhysical Review B. Amer Physical Soc, v. 53, n. 3, n. 1310, n. 1314, 1996.pt_BR
dc.language.isoenpt_BR
dc.description.volume53pt_BR
dc.description.issuenumber3pt_BR
dc.description.firstpage1310pt_BR
dc.description.lastpage1314pt_BR
dc.rightsabertopt_BR
dc.rights.licensehttp://publish.aps.org/authors/transfer-of-copyright-agreementpt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn1098-0121pt_BR
dc.identifier.eissn1550-235Xpt_BR
dc.identifier.wosidWOS:A1996TU29000062pt_BR
dc.identifier.doi10.1103/PhysRevB.53.1310pt_BR
dc.date.available2014-12-16T11:32:23Z
dc.date.available2015-11-26T17:29:37Z-
dc.date.accessioned2014-12-16T11:32:23Z
dc.date.accessioned2015-11-26T17:29:37Z-
dc.description.provenanceMade available in DSpace on 2014-12-16T11:32:23Z (GMT). No. of bitstreams: 1 WOSA1996TU29000062.pdf: 102552 bytes, checksum: 1ed9940bf665cf213f0bb7464e37fcdc (MD5) Previous issue date: 1996en
dc.description.provenanceMade available in DSpace on 2015-11-26T17:29:37Z (GMT). No. of bitstreams: 2 WOSA1996TU29000062.pdf: 102552 bytes, checksum: 1ed9940bf665cf213f0bb7464e37fcdc (MD5) WOSA1996TU29000062.pdf.txt: 21356 bytes, checksum: c6bf040d8ace57348292caf568e463c4 (MD5) Previous issue date: 1996en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/67143pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/67143
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/67143-
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