The first-principles stability study of PdC and CdC Compounds

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorAteşer, Engin
dc.contributor.authorÖzışık, Havva Boğaz
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, Kemal
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:19:48Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:19:48Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), zinc blende (ZB), wurtzite (WZ), tungsten carbide (WC), cadmium telluride (CdTe) and nickel arsenide (NiAs). For modelling exchange-correlation effects we have used generalized gradient (GGA) approximation based on Perdew-Burke-Ernzhorf functional (PBE). The polycrystalline elastic moduli such as Young's and shear moduli, Poisson's ratio, sound velocities, Debye temperatures and shear anisotropic factors have been presented for mechanically stable structures using second-order elastic constants calculated from the stress-strain relations. The results show that PdC is thermodynamically, mechanically and dynamically stable in ZB structure. On the other hand, while CdC is energetically in favor of RS structure, it is mechanically and dynamically stable in ZB structure.
dc.identifier.doi10.1142/S0217979213500161
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S0217979213500161
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5031
dc.identifier.volume27en_US
dc.identifier.wosWOS:000316896500006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific
dc.relation.ispartofInternational Journal of Modern Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectTransition metal carbides
dc.subjectAb Initio Calculation
dc.subjectStability
dc.subjectDynamical Properties
dc.subjectPdC
dc.subjectCdC
dc.titleThe first-principles stability study of PdC and CdC Compounds
dc.typeArticle

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