First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; Colakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorAteşer, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:38Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:38Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have tried to theoretically predict the lattice dynamical and thermodynamic properties of rare earth diborides (XB2, X = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm) in AlB2-type structure based on density functional theory within generalized gradient approximation. The calculated equilibrium lattice parameters are in overall agreement with the available experiment and other theoretical results. The phonon dispersion curves are derived by using the direct method. The lattice dynamical results are showed that these compounds are dynamically stable for the considered structure, and these properties exhibits, almost, similar trend for these compounds. In addition, thermodynamic properties such as the free energy, enthalpy, entropy and heat capacity are, also successfully predicted and analyzed with the help of phonon dispersion. (C) 2012 Elsevier B. V. All rights reserved.
dc.identifier.doi10.1016/j.commatsci.2012.11.003
dc.identifier.endpage313en_US
dc.identifier.issn0927-0256
dc.identifier.scopusqualityQ1
dc.identifier.startpage307en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2012.11.003
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6191
dc.identifier.volume68en_US
dc.identifier.wosWOS:000313561600044
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb Initio
dc.subjectRare Earth Diborides
dc.subjectDynamical Properties
dc.subjectThermodynamic Properties
dc.titleFirst-principles calculations of vibrational and thermodynamical properties of rare-earth diborides
dc.typeArticle

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