Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:04Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:04Z
dc.date.issued2012
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe phonon dispersion curves of the C15-type of Al2Sc and Al2Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the "direct method". The obtained results show that both compounds are dynamically stable. The temperature dependence of the various thermodynamical quantities such as internal energy, free energy, entropy, and heat capacity are also predicted under the harmonic approximation, and the observed trends are discussed in detail.
dc.identifier.doi10.1016/j.ssc.2011.10.041
dc.identifier.endpage80en_US
dc.identifier.issn0038-1098
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage76en_US
dc.identifier.urihttps://doi.org/10.1016/j.ssc.2011.10.041
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5781
dc.identifier.volume152en_US
dc.identifier.wosWOS:000300077500007
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science
dc.relation.ispartofSolid State Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPhonons
dc.subjectThermodynamic Properties
dc.subjectHeat Capacity
dc.titleLattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
dc.typeArticle

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