A modelling study on liquid arsenic tritelluride: reverse Monte Carlo modelling

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dc.contributor.authorDalgic, S.
dc.contributor.authorColakogullari, M.
dc.date.accessioned2024-06-12T10:52:30Z
dc.date.available2024-06-12T10:52:30Z
dc.date.issued2009
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe Reverse Monte Carlo (RMC) technique was performed to obtain a model for Arsenic Tritelluride, As2Te3, which is at liquid phase, fitting to neutron diffraction total static structure factor. The understanding of structure of this kind of materials is increasingly having importance and the atomic structures need to create a realistic model whereas the model is not unique. In order to analysis of the structure we have only investigated to describe the trend in structural terms. Thus, we have shown and have analyzed the modelling results of both the partial pair distribution functions and the partial static structure factors. Also the correctness of model was determined by what we have calculated the distribution of the number within first co-ordination shell for each pair and the bond angel distributions for each triplet. During the construction of model we have used plausible constraints which are include chemical properties such as minimum and maximum bond lengths and average coordination numbers. Finally, the modelled liquid chalcogenide structure was visualized to produce a three-dimensional atomic image. The calculated results of all these properties using RMC modelling are in good agreement with both experimental data and other theoretical calculations.en_US
dc.identifier.endpage2078en_US
dc.identifier.issn1454-4164
dc.identifier.issn1841-7132
dc.identifier.issue12en_US
dc.identifier.scopus2-s2.0-75949116712en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage2074en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/18734
dc.identifier.volume11en_US
dc.identifier.wosWOS:000273490800032en_US
dc.identifier.wosqualityQ4en_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.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectArsenic Tritellurideen_US
dc.subjectModellingen_US
dc.subjectReverse Monte Carloen_US
dc.subjectStatic Propertiesen_US
dc.subjectSemiconductor-Metal Transitionen_US
dc.subjectNeutron-Diffractionen_US
dc.subjectAs-Teen_US
dc.subjectSimulationen_US
dc.titleA modelling study on liquid arsenic tritelluride: reverse Monte Carlo modellingen_US
dc.typeArticleen_US

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