The structural evolution and abnormal bonding ways of the Zr80Pt20 metallic liquid during rapid solidification under high pressure

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dc.authoridsengul, sedat/0000-0003-2690-9354
dc.authoridDömekeli, Ünal/0000-0003-1469-2602
dc.authoridÇeltek, Murat/0000-0001-7737-0411
dc.authorwosidsengul, sedat/AAY-6830-2021
dc.authorwosidDömekeli, Ünal/W-4061-2017
dc.authorwosidÇeltek, Murat/I-7813-2019
dc.contributor.authorSengul, S.
dc.contributor.authorCeltek, M.
dc.contributor.authorDomekeli, U.
dc.date.accessioned2024-06-12T11:08:24Z
dc.date.available2024-06-12T11:08:24Z
dc.date.issued2020
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe structural evolutions and abnormal bonding ways of the Zr80Pt20 binary alloy during rapid solidification under different pressures from 0 to 120 GPa have been investigated by classical molecular dynamics simulations in conjunction with the embedding atom method. The pair distribution function, the coordination number, the Warren-Cowley parameter, the bond length and the pair analysis technique are used to reveal the structural evolution of the Zr80Pt20 solidified under normal and high pressures. Persuasive evidence indicates that the applied pressure strongly affects the vitrification (for 0 <= P <= 20 and 90 <= P <= 120 GPa) and crystallization (for 30 <= P <= 80 GPa) processes of the metallic liquid and causes significant changes in the microstructure of the system. Interestingly, we have observed that the crystallization for the Zr80Pt20 system is associated with volume expansion between 50 and 80 GPa, in contrast to the volume contraction observed under 30 and 40 GPa. The results of the atomic structure analysis show that there is an unexpected shortening of Zr-Zr bonds under high pressures, which is related to the change of the atomic packing in the Zr80Pt20 alloy from loose to dense with increasing pressure. The results of the analysis show that the bonds between Zr-Zr and Pt-Pt pairs can be shortened more easily than the bonds between Zr-Pt pairs at high pressures and also the clustering behaviors of Zr-Zr or Pt-Pt bonds reveals the presence of composition segregation. This study presents encouraging findings for the experimental investigation of glass transition and crystallization processes in Zr-Pt metallic liquids during rapid cooling and under high pressure.en_US
dc.identifier.doi10.1016/j.commatsci.2019.109327
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.scopus2-s2.0-85073244665en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2019.109327
dc.identifier.urihttps://hdl.handle.net/20.500.14551/22413
dc.identifier.volume172en_US
dc.identifier.wosWOS:000500937400069en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational Materials Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMetallic Glassesen_US
dc.subjectHigh Pressureen_US
dc.subjectMolecular Dynamics Simulationsen_US
dc.subjectBond Lengthen_US
dc.subjectComposition Segregationen_US
dc.subjectMolecular-Dynamics Simulationsen_US
dc.subjectGlass-Formationen_US
dc.subjectAtomic-Structureen_US
dc.subjectPhase-Transitionen_US
dc.subjectZr-Pden_US
dc.subjectCluster Evolutionen_US
dc.subjectCooling Processen_US
dc.subjectAlloyen_US
dc.subjectCrystallizationen_US
dc.subjectTemperatureen_US
dc.titleThe structural evolution and abnormal bonding ways of the Zr80Pt20 metallic liquid during rapid solidification under high pressureen_US
dc.typeArticleen_US

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