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dc.contributor.authorSilva, MAP
dc.contributor.authorMonteil, A.
dc.contributor.authorMessaddeq, Younes [UNESP]
dc.contributor.authorRibeiro, SJL
dc.date.accessioned2014-05-20T15:28:06Z
dc.date.available2014-05-20T15:28:06Z
dc.date.issued2002-09-15
dc.identifierhttp://dx.doi.org/10.1063/1.1501119
dc.identifier.citationJournal of Chemical Physics. Melville: Amer Inst Physics, v. 117, n. 11, p. 5366-5372, 2002.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/11449/37995
dc.description.abstractIn this work molecular dynamics simulations were performed to reproduce the kinetic and thermodynamic transformations occurring during melt crystallization, vitrification, and glass crystallization (devitrification) of PbF2. Two potential parameters were analyzed in order to access the possibility of modeling these properties. These interionic potentials are models developed to describe specific characteristic of PbF2, and thermodynamic properties were well reproduced by one of them, while the other proved well adapted to simulate the crystalline structure of this fluoride. By a modeled nonisothermal heat treatment of the glass, it was shown that the devitrification of a cubic structure in which the Pb-Pb distances are in good agreement with theory and experiment. (C) 2002 American Institute of Physics.en
dc.format.extent5366-5372
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofJournal of Chemical Physics
dc.sourceWeb of Science
dc.titleMolecular dynamics simulations on devitrification: the PbF2 caseen
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
dcterms.rightsHolderAmer Inst Physics
dc.contributor.institutionUniv Angers
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.description.affiliationUniv Angers, POMA UMR CNRS 6136, F-49045 Angers, France
dc.description.affiliationUNESP, Inst Quim, BR-14801970 Araraquara, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, BR-14801970 Araraquara, SP, Brazil
dc.identifier.doi10.1063/1.1501119
dc.identifier.wosWOS:000177684400030
dc.rights.accessRightsAcesso restrito
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt
dc.identifier.fileWOS000177684400030.pdf
dc.identifier.lattes2998503841917815
dc.identifier.lattes6446047463034654
unesp.author.lattes2998503841917815
unesp.author.lattes6446047463034654
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
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