An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method

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dc.authoridGonzalez, Luis E/0000-0001-6264-8329
dc.authorwosidGonzalez, David/IPU-3884-2023
dc.authorwosidPNM, GIR/O-7902-2014
dc.authorwosidGONZALEZ, DAVID/JDD-2892-2023
dc.authorwosidGonzalez, Luis E/O-8836-2014
dc.contributor.authorColakogullari, M.
dc.contributor.authorDalgic, S.
dc.contributor.authorGonzalez, L. E.
dc.contributor.authorGonzalez, D. J.
dc.date.accessioned2024-06-12T11:18:46Z
dc.date.available2024-06-12T11:18:46Z
dc.date.issued2011
dc.departmentTrakya Üniversitesien_US
dc.description.abstractWe present results for the static and dynamic structural properties of undercooled liquid Si, at several temperatures between 1550K and 1100K, obtained through orbital-free ab-initio molecular dynamics simulations. The local bond angle distributions show a modest increase in the tetrahedral order upon decreasing the temperature. We also analyze the variation of several dynamic magnitudes and transport properties with temperature, showing a tendency to sustain shear waves for some wavevectors as undercooling is deepened. We compare our orbital-free ab-initio results with the limited experimental data available, as well as with results of other ab-initio simulations.en_US
dc.description.sponsorshipMCINN; FEDER [FIS2008-02490/FIS]; JCyL [GR120]en_US
dc.description.sponsorshipWe acknowledge support from MCINN and FEDER (grant FIS2008-02490/FIS) and JCyL (grant GR120).en_US
dc.identifier.doi10.1140/epjst/e2011-01417-0
dc.identifier.endpage52en_US
dc.identifier.issn1951-6355
dc.identifier.issn1951-6401
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-79957968806en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage45en_US
dc.identifier.urihttps://doi.org/10.1140/epjst/e2011-01417-0
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24958
dc.identifier.volume196en_US
dc.identifier.wosWOS:000291049500006en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofEuropean Physical Journal-Special Topicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectElectromagnetic-Levitation Techniqueen_US
dc.subjectMolten Siliconen_US
dc.subjectPhase-Transitionen_US
dc.subjectDensityen_US
dc.titleAn investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics methoden_US
dc.typeArticleen_US

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