Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic study

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dc.authoridYILDIRIM, Huseyin/0000-0002-8554-3885
dc.contributor.authorYildirim, Huseyin
dc.contributor.authorGocen, Tugba
dc.contributor.authorGarip, Ali Kemal
dc.date.accessioned2024-09-29T16:02:44Z
dc.date.available2024-09-29T16:02:44Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractMD simulations have been employed to investigate the melting behaviour of Ir-Ag-Au nanoalloys with two different systems: Ir43AgnAu12-n (n = 0-12) and some specific nanoalloys (Ir1Ag54, Ir1Au54, Ir13Ag42, Ir13Au42, Ir1Ag42Au12, and Ir13Ag12Au30). Energetically optimal homotops obtained with the local optimizations were taken as the initial configurations in this simulation. The local optimization results of the Ir-rich nanoalloys demonstrate that Ag and Au atoms occupy the vertex position on the surface. Caloric curve, heat capacity, and Lindemann index methods were used for examining the thermal stability of the Ag-Au surface structure. It was obtained that the melting temperature of Ir-rich nanoalloys depends on the composition. For melting transitions of Ir-rich nanoalloys, two types were identified: structural deformations around the melting temperature and sudden jump. It was discovered that the melting mechanism of some specific nanoalloys generally has surface and inner shell melting.en_US
dc.identifier.doi10.1080/08927022.2022.2072839
dc.identifier.endpage1162en_US
dc.identifier.issn0892-7022
dc.identifier.issn1029-0435
dc.identifier.issue13en_US
dc.identifier.scopus2-s2.0-85130297261en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1155en_US
dc.identifier.urihttps://doi.org/10.1080/08927022.2022.2072839
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5690
dc.identifier.volume48en_US
dc.identifier.wosWOS:000793868100001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Simulationen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMolecular dynamicsen_US
dc.subjectmelting behaviouren_US
dc.subjectstructural deformationen_US
dc.subjectIridiumen_US
dc.titleMelting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic studyen_US
dc.typeArticleen_US

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