Amorphous ZrF4-a molecular dynamics study

dc.contributorUniversidade Federal de São Carlos (UFSCar)
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.creatorRino, José Pedro
dc.creatorAntonio, Giomal A. [UNESP]
dc.date2014-05-27T11:17:53Z
dc.date2014-05-27T11:17:53Z
dc.date1993-09-01
dc.date.accessioned2023-09-12T07:16:10Z
dc.date.available2023-09-12T07:16:10Z
dc.identifierhttp://www.sciencedirect.com/science/article/pii/016727389390173Z
dc.identifierSolid State Ionics, v. 63-65, n. C, p. 644-649, 1993.
dc.identifier0167-2738
dc.identifierhttp://hdl.handle.net/11449/130432
dc.identifier10.1016/0167-2738(93)90173-Z
dc.identifierWOS:A1993LZ39400097
dc.identifier2-s2.0-0027663169
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8779736
dc.descriptionUsing an effective two-body interaction potential, a molecular dynamics study of the structural properties of amorphous ZrF4 phase is presented. The effective pair potential includes steric repulsion, Coulomb interaction due to charge transfer, and charge-dipole interaction due to the large electronic polarizability of anions. The results for structural correlations, such as pair distribution functions, coordination numbers, and bond angle distributions are presented. Excellent agreement is obtained by comparing experimental X-ray diffraction and the simulated static X-ray structure factor. © 1993.
dc.descriptionUniversidade Federal de São Carlos, Via Washington Luiz Km 235, 13565-905 São Carlos S.P.
dc.descriptionUniversidade Estadual Paulista, Avenida Luis E.C. Coube s/n, 17033 Bauru S.P.
dc.descriptionUniversidade Estadual Paulista, Avenida Luis E.C. Coube s/n, 17033 Bauru S.P.
dc.format644-649
dc.languageeng
dc.publisherElsevier B.V.
dc.relationSolid State Ionics
dc.relation2.751
dc.relation0,856
dc.rightsAcesso restrito
dc.sourceScopus
dc.subjectAmorphous materials
dc.subjectComposition effects
dc.subjectMolecular structure
dc.subjectMolecular vibrations
dc.subjectPhase transitions
dc.subjectPhysical properties
dc.subjectX ray analysis
dc.subjectBond angle distribution
dc.subjectCharge dipole interaction
dc.subjectCharge transfer
dc.subjectCoordination number
dc.subjectCoulomb interaction
dc.subjectMolecular dynamics study
dc.subjectSimulated static x-ray structure factor
dc.subjectSteric repulsion
dc.subjectZirconium compounds
dc.titleAmorphous ZrF4-a molecular dynamics study
dc.typeArtigo


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