The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÇifti, Y. O.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:31Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:31Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractIn the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good agreement with the other works. The results show that these compounds are dynamically stable in the considered structure. The temperature dependence of the various thermodynamical quantities such as internal energy, free energy, entropy, and heat capacity are also predicted within the harmonic approximation, and the observed trends are discussed in detail. (C) 2012 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.commatsci.2012.10.006
dc.identifier.endpage31en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.scopusqualityQ1
dc.identifier.startpage27en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2012.10.006
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5624
dc.identifier.volume68en_US
dc.identifier.wosWOS:000313561600005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectLattice Dynamical Properties
dc.subjectThermodynamic Properties
dc.subjectLaves Phases
dc.subjectAl2Ca
dc.subjectAl2Mg
dc.titleThe first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
dc.typeArticle

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