Molecular dynamics simulations of liquid GeSe alloy: the first application of modified analytic embedded atom method (MAEAM)

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dc.authoridsengul, sedat/0000-0003-2690-9354
dc.authorwosidsengul, sedat/AAY-6830-2021
dc.contributor.authorDalgic, S. Senturk
dc.contributor.authorSengul, S.
dc.date.accessioned2024-06-12T11:07:42Z
dc.date.available2024-06-12T11:07:42Z
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 the results of molecular dynamics (MD) simulations of liquid GeSe alloy near melting point using an effective pair potential based on modified analytic embedded atom method (MAEAM). The potential functions of MAEAM are parameterized by fitting to both solid and liquid state properties of pure Ge and Se. MD simulations have been performed to investigate the structure and the dynamical properties of liquid GeSe alloy. We have compared the total structure factor and pair correlation function, obtained in the MD simulations to the results of self consistent integral equation theory of Variational Modified Hypernetted Chain (VMHNC), experiment and other MD results. To describe the atomic dynamics in I-GeSe, we calculate the diffusion coefficient D which is directly related to the mean square atomic displacement. Viscosity of the liquid alloy is estimated by Stokes-Einstein formula. On the other hand, the MD results of dynamics in I-GeSe are compared with those obtained by the viscoelastic theory of fluids. The collective dynamic properties such as the intermediate scattering function and the dynamic structure factor have determined. We have analyzed the behaviour of self dynamic-structure factor computed in the frame of the viscoelastic model.en_US
dc.identifier.endpage3034en_US
dc.identifier.issn1454-4164
dc.identifier.issn1841-7132
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-38549171521en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage3028en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/22156
dc.identifier.volume9en_US
dc.identifier.wosWOS:000250711500009en_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.subjectLiquid Gese Alloysen_US
dc.subjectStructureen_US
dc.subjectModified Analytic Embedded Atom Methoden_US
dc.subjectMethod Modelen_US
dc.subjectThermodynamic Propertiesen_US
dc.subjectTransition-Metalsen_US
dc.subjectPotentialsen_US
dc.subjectGlassesen_US
dc.subjectFccen_US
dc.titleMolecular dynamics simulations of liquid GeSe alloy: the first application of modified analytic embedded atom method (MAEAM)en_US
dc.typeConference Objecten_US

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