Structural and dynamical properties of liquid Mg. An orbital-free molecular dynamics study

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dc.authoridsengul, sedat/0000-0003-2690-9354
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.authorwosidsengul, sedat/AAY-6830-2021
dc.authorwosidGonzalez, Luis E/O-8836-2014
dc.contributor.authorSengul, S.
dc.contributor.authorGonzalez, D. J.
dc.contributor.authorGonzalez, L. E.
dc.date.accessioned2024-06-12T11:18:46Z
dc.date.available2024-06-12T11:18:46Z
dc.date.issued2009
dc.departmentTrakya Üniversitesien_US
dc.description.abstractSeveral static and dynamic properties of liquid magnesium near melting have been evaluated by the orbital-free ab initio molecular dynamics method. The calculated static structure shows good agreement with recent experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of an important icosahedral short-range order in the liquid. As for the dynamic structure, we obtain collective density excitations with an associated dispersion relation which closely follows recent experimental results. Accurate estimates have also been obtained for several transport coefficients.en_US
dc.description.sponsorshipEU Erasmus/Socrates; MCINN [FIS2008-02490/FIS]; EU FEDER [VA068A06, GR120]en_US
dc.description.sponsorshipWe are grateful to Professor N Jakse for fruitful discussions and for providing us with computer code related to the common neighbour analysis. SS acknowledges the EU Erasmus/Socrates programme that enabled a research stay in Spain. LEG and DJG acknowledge the support of the MCINN (FIS2008-02490/FIS), the EU FEDER programme and JCyL (VA068A06, GR120).en_US
dc.identifier.doi10.1088/0953-8984/21/11/115106
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue11en_US
dc.identifier.pmid21693911en_US
dc.identifier.scopus2-s2.0-65449164988en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/0953-8984/21/11/115106
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24960
dc.identifier.volume21en_US
dc.identifier.wosWOS:000263677300008en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofJournal Of Physics-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectElectron-Ion Correlationen_US
dc.subjectKinetic-Energy Functionalsen_US
dc.subjectMicroscopic Dynamicsen_US
dc.subjectStatic Structureen_US
dc.subjectMetalsen_US
dc.subjectLithiumen_US
dc.subjectPseudopotentialsen_US
dc.subjectSimulationsen_US
dc.subjectScatteringen_US
dc.subjectViscosityen_US
dc.titleStructural and dynamical properties of liquid Mg. An orbital-free molecular dynamics studyen_US
dc.typeArticleen_US

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