Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; Colakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorBoğaz Özışık, Havva
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:25Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:25Z
dc.date.issued2014
dc.departmentEğitim Fakültesi
dc.description.abstractBy means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young's modulus, Possion's ratio, Debye temperature, hardness, and anisotropy value of polycrystalline aggregates are derived and relevant mechanical properties are compared with the available theoretical ones. Furthermore, the phonon dispersion curves, mode Gruneisen parameters, and thermo-dynamical properties such as free energy, entropy and heat capacity are computed and the obtained results are discussed in detail. (C) 2014 Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.intermet.2014.02.001
dc.identifier.endpage7en_US
dc.identifier.issn0966-9795
dc.identifier.issn1879-0216
dc.identifier.scopusqualityQ1
dc.identifier.startpage1en_US
dc.identifier.urihttps://doi.org/10.1016/j.intermet.2014.02.001
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6037
dc.identifier.volume50en_US
dc.identifier.wosWOS:000334990400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevıer Scı Ltd
dc.relation.ispartofIntermetallıcs
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAluminides, Miscellaneous
dc.subjectAb-initio Calculations
dc.subjectMechanical Properties,Theory
dc.subjectPhysical Properties, Miscellaneous
dc.titleDensity functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds
dc.typeArticle

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