Transferable pair potentials for liquid iron, cobalt and nickel

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dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.contributor.authorDalgic, SS
dc.contributor.authorDalgic, S
dc.contributor.authorTezgor, G
dc.date.accessioned2024-06-12T11:15:38Z
dc.date.available2024-06-12T11:15:38Z
dc.date.issued2002
dc.departmentTrakya Üniversitesien_US
dc.description.abstractEffective inter-ionic pair potentials for liquid iron, cobalt and nickel are derived from second order pseudopotential perturbation theory with the transferable electron-ion potential of Fiolhais and co-workers which was originally developed for the solid state. The liquid structure is obtained by the thermodynamically self consistent liquid state theory, the variational modified hypernetted chain (VMHNC) approximation. It has been found that the calculated structural properties at the investigated thermodynamic states just above the melting point agree well with experiment. In this work we have determined the parameters of liquids Fe, Co and Ni for the universal choice of the evanescent core pseudopotentials of Fiolhais'. We have shown that this pseudopotential is transferable to the liquid state if used this parameterisation.en_US
dc.identifier.doi10.1080/003191002100043376
dc.identifier.endpage552en_US
dc.identifier.issn0031-9104
dc.identifier.issn1029-0451
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-0141484500en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage539en_US
dc.identifier.urihttps://doi.org/10.1080/003191002100043376
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23999
dc.identifier.volume40en_US
dc.identifier.wosWOS:000179070300002en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPhysics And Chemistry Of Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectStatic Structure Factoren_US
dc.subjectPair Distribution Functionen_US
dc.subjectPseudopotentialsen_US
dc.subjectPair Potentialsen_US
dc.subjectTransition-Metalsen_US
dc.subjectInterionic Interactionsen_US
dc.subjectThermodynamicsen_US
dc.subjectFeen_US
dc.subjectCoen_US
dc.titleTransferable pair potentials for liquid iron, cobalt and nickelen_US
dc.typeArticleen_US

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