Molecular dynamics simulations of glass formation, structural evolution and diffusivity of the Pd-Si alloys during the rapid solidification process

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dc.contributor.authorCeltek, M.
dc.contributor.authorSengul, S.
dc.contributor.authorDomekeli, U.
dc.contributor.authorGuder, V.
dc.date.accessioned2024-06-12T11:12:08Z
dc.date.available2024-06-12T11:12:08Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe atomic structure, glass formation process and diffusion mechanism of Pd100-xSix (x = 10, 20, 30, 40 and 50) alloys during rapid solidification have been investigated by molecular dynamics simulations using embedded atom method potentials. The structure factors, total (or Pd90Si10) and partial pair distri-bution functions calculated for Pd80Si20 bulk metallic glass are in good agreement with the experimental/ other data. Bond angle distribution function, Honeycutt-Andersen index and Voronoi tessellation analysis have revealed that the increasing Si amount caused a decrease in the number of icosahedral-like clusters and an increase in the number of crystal-like clusters. The majority of icosahedral-like clusters in the sys-tems are mostly composed of Pd-centered clusters, suggesting that Pd has an effective role in the glass formation process in Pd-Si systems. It has been observed that the mobility of Si atoms decreases in envi-ronments with more Pd atoms. The critical temperature and T0 temperature for Pd-Si liquids have been determined from the self-diffusion coefficients using the mode-coupling theory and the Vogel-Fulcher-Tammann law, respectively. The present findings show us that the Pd70Si30 compound has a critical importance in terms of the glass formation process, which is consistent with experimental observations. We hope that the results will contribute to understanding the Si effect on the atomic local structure of Pd -Si systems and will encourage research on many properties of these systems, such as their mechanical properties.(c) 2022 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molliq.2022.121163
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85146049819en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2022.121163
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23063
dc.identifier.volume372en_US
dc.identifier.wosWOS:000925295300001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of Molecular Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPd-Si Alloysen_US
dc.subjectMedium Range-Orderen_US
dc.subjectShort Range-Orderen_US
dc.subjectBulk Metallic Glassesen_US
dc.subjectMolecular Dynamics Simulationen_US
dc.subjectMedium-Range Orderen_US
dc.subjectAtomic-Structureen_US
dc.subjectForming Abilityen_US
dc.subjectMetallic Glassesen_US
dc.subjectSupercooled Liquiden_US
dc.subjectAb-Initioen_US
dc.subjectStabilityen_US
dc.subjectCrystallizationen_US
dc.subjectHeterogeneityen_US
dc.subjectTemperatureen_US
dc.titleMolecular dynamics simulations of glass formation, structural evolution and diffusivity of the Pd-Si alloys during the rapid solidification processen_US
dc.typeArticleen_US

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