A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys

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dc.contributor.authorArslan, Haydar
dc.contributor.authorGarip, Ali Kemal
dc.contributor.authorTaran, Songül
dc.date.accessioned2020-04-30T22:38:41Z
dc.date.available2020-04-30T22:38:41Z
dc.date.issued2019
dc.departmentDÜ, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.descriptionTaran, Songul/0000-0001-8115-2169; Arslan, Haydar/0000-0002-6624-9314en_US
dc.descriptionWOS: 000471608100001en_US
dc.description.abstractIn this study, the classical molecular dynamics simulations in canonical ensemble conditions (NVT) were used to investigate the dynamical properties of bimetallic Co-Au nanoalloy clusters with the interatomic interactions modeled by Gupta many-body potential. Global optimizations were performed using basin-hopping algorithm for all compositions of 147 atom Co-Au bimetallic clusters. A structure based on icosahedron was obtained for the majority of the compositions. Structural analysis results showed that lower surface and cohesive energy of Au atoms give rise to Au atoms on the surface sites preferably. The global minimum structures were taken as the initial configurations for MD simulations. We obtained caloric curves and also Lindemann parameters to investigate melting transitions. In general, the melting temperatures were fluctuated around 675K for Au-rich compositions and 750K for Co-rich compositions.en_US
dc.description.sponsorshipBulent Ecevit University Scientific Research Projects Coordinatorship foundation [2016-22794455-02]en_US
dc.description.sponsorshipSupport was from Bulent Ecevit University Scientific Research Projects Coordinatorship foundation with the project code 2016-22794455-02.en_US
dc.identifier.doi10.1007/s11051-019-4568-4en_US
dc.identifier.issn1388-0764
dc.identifier.issn1572-896X
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1007/s11051-019-4568-4
dc.identifier.urihttps://hdl.handle.net/20.500.12684/2376
dc.identifier.volume21en_US
dc.identifier.wosWOS:000471608100001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Nanoparticle Researchen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAu-Co nanoalloysen_US
dc.subjectStructural stabilityen_US
dc.subjectMelting dynamicsen_US
dc.subjectModeling and simulationen_US
dc.titleA molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloysen_US
dc.typeArticleen_US

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