Dynamical investigation of NinAgm (n + m=147, 309, 561) nanoalloys with core-shell orderings

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dc.authoridArslan, Haydar/0000-0002-6624-9314en_US
dc.authorscopusid58689095600en_US
dc.authorscopusid57189986884en_US
dc.authorscopusid35247660600en_US
dc.contributor.authorZehir, Damla
dc.contributor.authorTaran, Songul
dc.contributor.authorArslan, Haydar
dc.date.accessioned2024-08-23T16:04:28Z
dc.date.available2024-08-23T16:04:28Z
dc.date.issued2024en_US
dc.departmentDüzce Üniversitesien_US
dc.description.abstractThe structures and dynamical properties of core-shell bimetallic Ni-Ag nanoalloys varying with different sizes and compositions have been studied using Monte Carlo (MC) and Molecular Dynamic (MD) simulations. We have considered the compositions in which the size of the core increases while the total number of atoms is fixed. In this sense, two (Ni13Ag134, Ni55Ag92), three (Ni13Ag296, Ni55Ag254, Ni147Ag162) and four (Ni13Ag548, Ni55Ag506, Ni147Ag414 and Ni309Ag252) compositions were considered for 147, 309 and 561 atoms, respectively. Highly symmetric Mackay icosahedral structures with centred symmetric cores appear for these specific sizes and compositions. Also, smaller Ni atoms tend to occupy the core and Ag atoms prefer to segregate to the surface of the nanoalloy due to its lower surface and cohesive energy. Then, the lowest energy structures obtained by Basin Hopping MC simulations were used as initial configurations for melting simulations. The transitions between different chemical ordering patterns with increasing temperature are possible in these systems while they are still in the solid state. Although there are clear differences in the melting process of the compositions with increasing size of the core, for all cases, surface melting occurs indicating that the Ag shell melts before the inner Ni core.en_US
dc.description.sponsorshipDAS:Data available within the article or its supplementary materials.en_US
dc.identifier.doi10.1080/08927022.2024.2373151
dc.identifier.issn0892-7022
dc.identifier.issn1029-0435
dc.identifier.scopus2-s2.0-85198138035en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1080/08927022.2024.2373151
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14212
dc.identifier.wosWOS:001271314700001en_US
dc.identifier.wosqualityN/Aen_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.subjectNanoalloysen_US
dc.subjectcore-shell structuresen_US
dc.subjectoptimisationen_US
dc.subjectmeltingen_US
dc.subjectAlloy Nanoparticlesen_US
dc.subjectAgnien_US
dc.subjectNanoalloysen_US
dc.subjectTransitionen_US
dc.subjectReductionen_US
dc.subjectEvolutionen_US
dc.subjectClustersen_US
dc.subjectCatalysten_US
dc.subjectAgcuen_US
dc.titleDynamical investigation of NinAgm (n + m=147, 309, 561) nanoalloys with core-shell orderingsen_US
dc.typeArticleen_US

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