Size and composition effect on structural properties and melting behaviors of Cu-Ag-Au ternary nanoalloys

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dc.authoridYILDIRIM, Huseyin/0000-0002-8554-3885
dc.contributor.authorYildirim, Huseyin
dc.contributor.authorArslan, Haydar
dc.date.accessioned2024-09-29T16:04:50Z
dc.date.available2024-09-29T16:04:50Z
dc.date.issued2020
dc.departmentKarabük Üniversitesien_US
dc.description.abstractStructural optimization of ternary Cu-Ag-Au nanoalloys with 38 and 55 atoms was performed using the basin-hopping algorithm and the Gupta many-body potential was adopted to model interatomic interactions. The optimization results show that, while the Ag atoms prefer to segregate to the surface, Cu atoms were located at the core of the nanoalloy due to the higher surface and cohesive energy, whereas Au atoms mainly are located on the surface of the nanoalloys. It is found that the size has little effect on the segregation phenomena of Cu, Ag and Au atoms in the Cu-Ag-Au ternary nanoalloy. We estimated the melting temperatures of Cu-Ag-Au ternary nanoalloys using caloric curves and Lindemann index data obtained from classical molecular dynamics (MD) simulations. The results showed that the melting temperature is closely associated with the size and composition of the nanoalloys and varying the composition gives rise to a fluctuation in melting temperatures. Also, structural evolutions and dynamical behaviors of nanoalloys in melting process are investigated with root mean square displacement (RMSD).en_US
dc.description.sponsorshipZonguldak Bulent Ecevit University Scientific Research Fund [2016-22794455-01]en_US
dc.description.sponsorshipWe gratefully acknowledge support of this work by the Zonguldak Bulent Ecevit University Scientific Research Fund (Grant No. 2016-22794455-01).en_US
dc.identifier.doi10.1142/S0129183120500783
dc.identifier.issn0129-1831
dc.identifier.issn1793-6586
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85082319424en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1142/S0129183120500783
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6328
dc.identifier.volume31en_US
dc.identifier.wosWOS:000546691500002en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWorld Scientific Publ Co Pte Ltden_US
dc.relation.ispartofInternational Journal of Modern Physics Cen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTernary nanoalloysen_US
dc.subjectGupta potentialen_US
dc.subjectglobal optimizationen_US
dc.subjectmolecular dynamicsen_US
dc.titleSize and composition effect on structural properties and melting behaviors of Cu-Ag-Au ternary nanoalloysen_US
dc.typeArticleen_US

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