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dc.contributor.authorRamirez Montes, Luz Meryspa
dc.contributor.authorLópez Pérez, Williamspa
dc.contributor.authorGonzález García, Alvarospa
dc.contributor.authorGonzález Hernández, Rafael J.spa
dc.date.accessioned2018-11-14T19:42:29Z
dc.date.available2018-11-14T19:42:29Z
dc.date.issued2016
dc.identifier.issn00207608spa
dc.identifier.urihttp://hdl.handle.net/11323/987spa
dc.description.abstractIn this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1-xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the ZrxY1-xN solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for ZrxY1-xN alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for ZrxY1-xN alloys were analyzed using the quasi-harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases.spa
dc.language.isoeng
dc.publisherInternational Journal of Quantum Chemistryspa
dc.rightsAtribución – No comercial – Compartir igualspa
dc.subjectdensity functional calculationseng
dc.subjectelectronic propertieseng
dc.subjectsolid solutionseng
dc.subjectstructural propertieseng
dc.subjectthermodynamic propertieseng
dc.titleTheoretical prediction of the electronic and thermodynamic properties of YN-ZrN solid solutionseng
dc.typeArtículo de revistaspa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.identifier.doihttps://doi.org/10.1002/qua.25014spa
dc.identifier.instnameCorporación Universidad de la Costaspa
dc.identifier.reponameREDICUC - Repositorio CUCspa
dc.identifier.repourlhttps://repositorio.cuc.edu.co/spa
dc.type.coarhttp://purl.org/coar/resource_type/c_6501spa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/articlespa
dc.type.redcolhttp://purl.org/redcol/resource_type/ARTspa
dc.type.versioninfo:eu-repo/semantics/acceptedVersionspa
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aaspa
dc.rights.coarhttp://purl.org/coar/access_right/c_abf2spa


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