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Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques
dc.contributor.authorGonzález del Río, Beatriz
dc.contributor.authorGonzález Tesedo, Luis Enrique 
dc.contributor.authorGonzález Fernández, David José 
dc.date.accessioned2020-09-28T11:53:18Z
dc.date.available2020-09-28T11:53:18Z
dc.date.issued2020
dc.identifier.citationModelling and Simulation in Materials Science and Engineering, 2020,Volume 28, Number 4es
dc.identifier.issn0965-0393es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/42609
dc.descriptionProducción Científicaes
dc.description.abstractWe have performed first principles computer simulations in order to study the structural and dynamic properties of bulk liquid Pd and Pt near their melting points. We find good agreement with the available experimental static structure and transport properties, and furthermore we provide more detailed information that is not available from experiments. Additional simulations have also been undertaken so as to study the free liquid surface of both liquid metals. The calculated longitudinal ionic density profile exhibits an oscillatory behavior whose properties have been analyzed. For both metals, the associated intrinsic surface structure factor presents a marked maximum related to surface layeringes
dc.format.mimetypeapplication/pdfes
dc.language.isospaes
dc.publisherIOP Publishinges
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject.classificationLiquid Pdes
dc.titleProperties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniqueses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2020 IOP Publishinges
dc.identifier.doi10.1088/1361-651X/ab7e38es
dc.relation.publisherversionhttps://iopscience.iop.org/article/10.1088/1361-651X/ab7e38es
dc.identifier.publicationfirstpage045002es
dc.identifier.publicationissue4es
dc.identifier.publicationtitleModelling and Simulation in Materials Science and Engineering, 2020, Volume 28, Number 4es
dc.identifier.publicationvolume28es
dc.peerreviewedSIes
dc.description.projectJunta de Castilla y León (Ref. project VA124G18)es
dc.description.projectMinisterio de Economía, Industria y Competitividad (Project PGC2018–093745-B-I00) and FEDERes
dc.identifier.essn1361-651Xes
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones
dc.subject.unesco22 Físicaes


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