Composition effect on melting behaviors of Cu-Au-Pt trimetallic nanoalloys

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dc.contributor.authorTaran, Songül
dc.date.accessioned2020-04-30T22:41:35Z
dc.date.available2020-04-30T22:41:35Z
dc.date.issued2019
dc.departmentDÜ, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.descriptionTaran, Songul/0000-0001-8115-2169en_US
dc.descriptionWOS: 000490632100004en_US
dc.description.abstractIn this study, molecular dynamics simulations were performed on 55-atom icosahedral Cu13AunPt42-n, Au13CunPt42-n and Pt13AunCu42-n (n = 1-41) nanoalloys. In order to present the composition effect on the melting behaviors in detail, three different icosahedral compositions corresponding to Cu13Au13Pt29, Au13Cu29Pt13 and Pt13Au29Cu13 were selected from Cu13AunPt42-n, Au13CunPt42-n and Pt13AunCu42-n, nanoalloy systems. The temperature dependence of the caloric curve, Lindemann index, heat capacity and root mean square displacement methods was analyzed thoroughly to clarify the simulation results. The simulation results showed that the melting temperature is closely associated with the composition and also atomic distribution of the nanoalloys. It was observed that Au atoms are generally more movable than Cu and Pt atoms in Cu-Au-Pt trimetallic nanoalloys with increasing temperature. Moreover, the Lindemann index variations of second and third layers showed that pre-melting of shell occurs especially for Au13Cu29Pt13 and Pt13Au29Cu13 nanoalloys in these three compositions.en_US
dc.identifier.doi10.1016/j.comptc.2019.112576en_US
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2019.112576
dc.identifier.urihttps://hdl.handle.net/20.500.12684/3214
dc.identifier.volume1166en_US
dc.identifier.wosWOS:000490632100004en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational And Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTrimetallic nanoalloysen_US
dc.subjectCopperen_US
dc.subjectGolden_US
dc.subjectPlatinumen_US
dc.subjectMeltingen_US
dc.subjectAtomic simulationen_US
dc.titleComposition effect on melting behaviors of Cu-Au-Pt trimetallic nanoalloysen_US
dc.typeArticleen_US

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