Pressure effects on the structure and diffusion of liquid Zr50Cu25Al10Pd15 during rapid solidification: a molecular dynamics simulation study

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dc.contributor.authorGuder, V.
dc.date.accessioned2024-06-12T11:12:50Z
dc.date.available2024-06-12T11:12:50Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe local structure of Zr50Cu25Al10Pd15 metallic liquid and glass under various pressures from 0 to 50 GPa during rapid solidification is evaluated using molecular dynamics simulations. The relation between structural change and the pressure is discussed in terms of distribution functions, local coordination, chemical short range, common neighbours and diffusion of atoms in the system. The results are in good agreement with other theoretical and experimental data given for the unloaded and pressurised system. The applied pressure up to 50 GPa has compressed the free volume in the system under consideration and shortened the neighbour distances. Although the clusters of ideal icosahedra and bcc order weaken and the fcc and hcp order develop with pressure, the system maintains the short-range arrangement of the icosahedra at all pressures studied here. It is seen that Zr50Cu25Al10Pd15 glass is characterised by Zr-centred Frank-Kasper polyhedra and Cu, Al- and Pd-centred ideal icosahedral clusters. It becomes clear that Pd and Zr are the atoms whose local arrangement is most affected by pressure due to change in their local coordination, chemical preference and diffusion.en_US
dc.identifier.doi10.1007/s00339-023-06940-3
dc.identifier.issn0947-8396
dc.identifier.issn1432-0630
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-85169707589en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1007/s00339-023-06940-3
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23326
dc.identifier.volume129en_US
dc.identifier.wosWOS:001060247200001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofApplied Physics A-Materials Science & Processingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPressureen_US
dc.subjectMolecular Dynamics Simulationen_US
dc.subjectGlass Formationen_US
dc.subjectSolidificationen_US
dc.subjectStructure Factoren_US
dc.subjectGlass-Forming Abilityen_US
dc.subjectShort-Range Orderen_US
dc.subjectAtomic-Structureen_US
dc.subjectPden_US
dc.subjectAlloyen_US
dc.subjectEvolutionen_US
dc.subjectBehavioren_US
dc.subjectMetalsen_US
dc.titlePressure effects on the structure and diffusion of liquid Zr50Cu25Al10Pd15 during rapid solidification: a molecular dynamics simulation studyen_US
dc.typeArticleen_US

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