Theoretical investigation of Fe-Rh binary nanoalloys: Chemical ordering and magnetic behavior

Basit Öğe Kaydı
dc.authoridYILDIRIM, Huseyin/0000-0002-8554-3885
dc.contributor.authorYildirim, Huseyin
dc.date.accessioned2024-09-29T16:04:50Z
dc.date.available2024-09-29T16:04:50Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractGupta and Density Functional Theory (DFT) calculations were performed to investigate of structural and magnetic behaviors of 19 atom FenRh19-n (n=0-19) nanoalloys. A double icosahedron structure was considered for FenRh19-n (n=0-19) nanoalloys. Significantly, the effects of Fe atom addition on the chemical ordering, stability and total magnetic moments of the nanoalloys were investigated. Local optimization results at the Gupta level show that the Fe atoms are located in the center of the double icosahedron structure and finally in the equatorial region on the surface. The mixing energy analysis obtained that Fe12Rh7 and Fe4Rh15 nanoalloys are the most stable compositions at Gupta and DFT levels, respectively. It was found that FenRh19-n (n=0-19) nanoalloys are energetically suitable for mixing at both Gupta and DFT levels. Also, the bond order parameter result is compatible with the mixing energy analysis result. The total magnetic moments of the FenRh19-n (n=0-19) nanoalloys increase with the addition of the Fe atom, which is a ferromagnetic metal.en_US
dc.identifier.doi10.1142/S0217979222500229
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85123933167en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1142/S0217979222500229
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6337
dc.identifier.volume36en_US
dc.identifier.wosWOS:000768279600009en_US
dc.identifier.wosqualityQ2en_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 Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOptimizationen_US
dc.subjectDFTen_US
dc.subjectmagnetismen_US
dc.subjectironen_US
dc.subjectrhodiumen_US
dc.titleTheoretical investigation of Fe-Rh binary nanoalloys: Chemical ordering and magnetic behavioren_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu