Lattice dynamical and thermodynamical properties of HfB2 and TaB2 compounds

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:36Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:36Z
dc.date.issued2010
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe have investigated the structural parameters (the lattice constants and bond length) and phonon dispersion relations in XB2 (X = Hf, Ta) compounds using the first-principles total energy calculations. The generalized gradient approximations are used to model exchange-correlation effects. Our secondary results on the temperature-dependent behavior of thermodynamical properties such as entropy, heat capacity, internal energy, and free energy are also presented for the same compounds. The obtained results are in good agreement with the available experimental and other theoretical data.
dc.description.sponsorshipGazi University Research [05/2009-55]
dc.description.sponsorshipThis work is supported by Gazi University Research-Project Unit under Project No. 05/2009-55.
dc.identifier.doi10.1016/j.commatsci.2009.11.017
dc.identifier.endpage880en_US
dc.identifier.issn0927-0256
dc.identifier.issue4en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage875en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2009.11.017
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5655
dc.identifier.volume47en_US
dc.identifier.wosWOS:000274829800002
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.subjectLattice Dynamics
dc.subjectThermodynamics Properties
dc.subjectDiborides
dc.subjectHfB2
dc.subjectTaB2
dc.titleLattice dynamical and thermodynamical properties of HfB2 and TaB2 compounds
dc.typeArticle

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