Atomic transport properties in barium oxide using a Tersoff potential

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dc.contributor.authorDalgic, S. Senturk
dc.contributor.authorOzgec, O.
dc.date.accessioned2024-06-12T11:14:01Z
dc.date.available2024-06-12T11:14:01Z
dc.date.issued2007
dc.departmentTrakya Üniversitesien_US
dc.description5th International Romanian Conference on Advanced Materials -- SEP 11-14, 2006 -- Bucharest, ROMANIAen_US
dc.description.abstractWe present a theoretical study of transport properties in barium oxide, by a three body potential of Tersoff. The structural properties are also predicted by Variational Hypernetted Chain (VMHNC) liquid state theory. The dynamic and atomic transport properties of BaO have been studied with the viscoelastic model approximation to compute both single-particle and collective time-dependent properties. The mean-square displacement, the velocity autocorrelation function and the intermediate scattering functions have calculated and then used to compute the diffusion constant at different temperatures. There are no experimental values of the diffusion coefficients for BaO, but the values calculated our results by several independent routes are mutually consistent. For comparison, the calculations are also performed using the rigid ion model potentials.en_US
dc.description.sponsorshipE-MRS,ROMANIAN ACAD,Romanian Mat Sci Crystal Growth Soc,Natl Ctr Phys, Fac Phys,Bucharest Univ,Natl Inst Mat Phys,Univ Constanta,Inst R & D Optoelect,Bucharest & Minist Educ Res,Adv Res Inst Elect Engnen_US
dc.identifier.endpage1718en_US
dc.identifier.issn1454-4164
dc.identifier.issn1841-7132
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-38549099189en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1715en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23778
dc.identifier.volume9en_US
dc.identifier.wosWOS:000247153900026en_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.subjectBaoen_US
dc.subjectTersoff Potentialen_US
dc.subjectDiffusion Coefficientsen_US
dc.subjectLiquid-Metalsen_US
dc.subjectSurfacesen_US
dc.subjectSimulationen_US
dc.subjectIonicityen_US
dc.subjectCrystalsen_US
dc.subjectDynamicsen_US
dc.subjectSystemsen_US
dc.subjectMgoen_US
dc.titleAtomic transport properties in barium oxide using a Tersoff potentialen_US
dc.typeConference Objecten_US

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