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Molecular-dynamics simulations of premelting processes in Cr2O3

dc.creatorSan Miguel Barrera, Miguel Ángeles
dc.creatorFernández Sanz, Javieres
dc.creatorÁlvarez, Luis Javieres
dc.creatorOdriozola Gordón, José Antonioes
dc.date.accessioned2017-05-08T10:05:02Z
dc.date.available2017-05-08T10:05:02Z
dc.date.issued1998
dc.identifier.citationSan Miguel Barrera, M.Á., Fernández Sanz, J., Álvarez, L.J. y Odriozola Gordón, J.A. (1998). Molecular-dynamics simulations of premelting processes in Cr2O3. Physical Review B - Condensed Matter and Materials Physics, 58 (10), 6057-6062.
dc.identifier.issn1098-0121es
dc.identifier.urihttp://hdl.handle.net/11441/59414
dc.description.abstractMolecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong surface relaxation in agreement with experiment. Both static and dynamic surface properties indicate that a surface melting process occurs well below the melting point, which is estimated to be about 2500 K, in excellent agreement with the experimental value of 2556 K. The diffusive properties of this disordered phase are described and it is found that the main mechanism for diffusion involves hopping of surface atoms.es
dc.description.sponsorshipComisión Interministerial de Ciencia y Tecnología MAT97- 0717 y PB95-1247es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Physical Societyes
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physics, 58 (10), 6057-6062.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleMolecular-dynamics simulations of premelting processes in Cr2O3es
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Inorgánicaes
dc.relation.projectIDMAT97- 0717es
dc.relation.projectIDPB95-1247es
idus.format.extent6 p.es
dc.journaltitlePhysical Review B - Condensed Matter and Materials Physicses
dc.publication.volumen58es
dc.publication.issue10es
dc.publication.initialPage6057es
dc.publication.endPage6062es
dc.contributor.funderComisión Interministerial de Ciencia y Tecnología (CICYT). España

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