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dc.contributor.authorSeddik, T.
dc.contributor.authorRabah, Khenata, Prof. Dr.
dc.contributor.authorAbdelmadjid, Bouhemadou
dc.contributor.authorGuechi, N.
dc.contributor.authorSayede, Adlane D.
dc.contributor.authorVarshney, Dinesh
dc.contributor.authorYarub, Al-Douri, Assoc. Prof. Dr.
dc.contributor.authorAli Hussain, Reshak, Prof. Dr.
dc.contributor.authorBin-Omran, S.
dc.date.accessioned2014-06-11T14:41:51Z
dc.date.available2014-06-11T14:41:51Z
dc.date.issued2013
dc.identifier.citationPhysica B: Condensed Matter, vol. 428, 2013, pages 78-88en_US
dc.identifier.issn0921-4526
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0921452613004365
dc.identifier.urihttp://dspace.unimap.edu.my:80/dspace/handle/123456789/35399
dc.descriptionLink to publisher's homepage at http://www.elsevier.com/en_US
dc.description.abstractThe full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm3m) and high-pressure phase (Pm3m). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0 to 1200 K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, CV and CP, thermal expansion, a, and Debye temperature, ΦDi under variable pressure and temperature. We have calculated the isothermal elastic constants QjT of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods.en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectElastic constantsen_US
dc.subjectFP-LAPWen_US
dc.subjectGGAen_US
dc.subjectStructural propertiesen_US
dc.subjectThermodynamic propertiesen_US
dc.subjectYttrium monodialcogenidesen_US
dc.titleExternal temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)en_US
dc.typeArticleen_US
dc.contributor.urlkhenata_rabah@yahoo.fren_US
dc.contributor.urlyaldouri@yahoo.comen_US
dc.contributor.urlmaalidph@yahoo.co.uken_US


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