An in-depth investigation of the microstructural evolution and dynamic properties of Zr77Rh23 metallic liquids and glasses: A molecular dynamics simulation study

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dc.authoridCELTEK, Murat/0000-0001-7737-0411
dc.authorwosidCELTEK, Murat/W-3351-2017
dc.contributor.authorCeltek, Murat
dc.date.accessioned2024-06-12T11:17:38Z
dc.date.available2024-06-12T11:17:38Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe microstructural evolutions and dynamic properties of the Zr77Rh23 alloy during the rapid cooling process have been studied by molecular dynamics (MD) simulations using tight-binding (TB) potential. The total pair distribution functions [or structure factors, S(q)], g(r), calculated at different temperatures are in good agreement with the ab initio MD (AIMD) simulation (or experimental) results. The splitting in the second peak of all g(r) is notable for the formation and development of a medium-range order (MRO) in the Zr77Rh23 system. Moreover, the total number of atoms determined from TB-MD simulations at 300 K is also consistent with the number of atoms of the three shells for the Bergman-type MRO cluster and AIMD simulation results. By analyzing the structure of the system with methods such as the Honeycutt-Andersen index, Voronoi tessellation, and bond-angle distribution, it has been shown that the icosahedron short-range order (SRO) increases upon cooling. The dominant short-range structure in Zr77Rh23 metallic glass is found to consist mostly of perfect and distorted icosahedral clusters. The findings show that, for all temperatures, Zr atoms have greater mobility than Rh atoms. The critical temperature T-c estimated from fitting the mode-coupling theory equation is similar to 993 K. A dynamic crossover is observed at temperatures around T-c. The present findings contribute to understanding the nature of the atomic local structures of the Zr77Rh23 alloy during the cooling process and the formation of SRO/MROs in metallic glasses. Published under an exclusive license by AIP Publishing.en_US
dc.identifier.doi10.1063/5.0095398
dc.identifier.issn0021-8979
dc.identifier.issn1089-7550
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85135071878en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1063/5.0095398
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24788
dc.identifier.volume132en_US
dc.identifier.wosWOS:000877673800001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAip Publishingen_US
dc.relation.ispartofJournal Of Applied Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAtomic-Structureen_US
dc.subjectStructural Evolutionen_US
dc.subjectRapid Solidificationen_US
dc.subjectSupercooled Liquidsen_US
dc.subjectForming Abilityen_US
dc.subjectCooling Rateen_US
dc.subjectSuperconductivityen_US
dc.subjectRelaxationen_US
dc.subjectViscosityen_US
dc.subjectPackingen_US
dc.titleAn in-depth investigation of the microstructural evolution and dynamic properties of Zr77Rh23 metallic liquids and glasses: A molecular dynamics simulation studyen_US
dc.typeArticleen_US

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