Structural and atomic transport properties of molten zinc oxide

dc.contributor.authorDalgic, S. Senturk
dc.contributor.authorOzgec, O.
dc.date.accessioned2024-06-12T11:14:02Z
dc.date.available2024-06-12T11:14:02Z
dc.date.issued2007
dc.departmentTrakya Üniversitesien_US
dc.description3rd International Conference on Amorphous and Nanostructured Chalcogenides -- JUL 02-06, 2007 -- Brasov, ROMANIAen_US
dc.description.abstractWe present a theoretical study of the static structure and atomic transport properties of molten Zinc Oxide using different effective pair potentials. Semi-empirical potentials such as a three body potential of Tersoff and Kohen-Tully-Stillinger have been applied. The pair correlation functions for ZnO above melting point has predicted by Variational Hypernetted Chain Liquid State theory (VMHNC). The dynamics and atomic transport properties of ZnO have been studied with the viscoelastic model approximation by computing both single-particle and collective time-dependent properties. The mean -square displacement, the velocity autocorrelation function and the intermediate scattering function have obtained inorder to compute the self diffusion coefficients at different temperatures. For comparison, the calculations are also performed using the rigid ion model potentials. It is shown that the calculated liquid structural properties predicted by Tersoff potential are in good agreement with the latest theoretical results.en_US
dc.identifier.endpage3284en_US
dc.identifier.issn1454-4164
dc.identifier.issn1841-7132
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-38549165380en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage3278en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23780
dc.identifier.volume9en_US
dc.identifier.wosWOS:000250711500061en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherNatl Inst Optoelectronicsen_US
dc.relation.ispartofJournal Of Optoelectronics And Advanced Materialsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSemi-Empirical Potentialsen_US
dc.subjectStructureen_US
dc.subjectMolten Zinc Oxideen_US
dc.subjectMolecular-Dynamics Simulationen_US
dc.subjectRock-Salt Phaseen_US
dc.subjectCubic Structureen_US
dc.subjectHigh-Pressuresen_US
dc.subjectLiquid-Metalsen_US
dc.subjectBulk Modulusen_US
dc.subjectZnoen_US
dc.subjectTemperaturesen_US
dc.subjectPotentialsen_US
dc.titleStructural and atomic transport properties of molten zinc oxideen_US
dc.typeConference Objecten_US

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