Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÖzışık Boğaz, Havva
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:16:29Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:16:29Z
dc.date.issued2019
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic constants and moduli, Debye temperature, Poisson's ration, Pugh's ratio, elastic anisotropy factors, and minimum thermal conductivities have been predicted to understand the mechanical behavior of these ternary compounds. The mechanical anisotropy is discussed via several anisotropy indices and two-dimensional (2D) surface constructions. We observe that all compounds ought to be classified as ductile materials and exhibit elastically anisotropy. Their mechanical and dynamical stability is confirmed via the calculated elastic constants and phonon dispersion curves, respectively. This work should provide a useful guide for designing ternary boride materials that have excellent thermoelectric performance.
dc.description.sponsorshipResearch Fund of the Aksaray University [2016-037]
dc.description.sponsorshipThis work has been supported by Research Fund of the Aksaray University. Project Number: 2016-037.
dc.identifier.doi10.1080/14786435.2018.1539564
dc.identifier.endpage346en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage328en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2018.1539564
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4602
dc.identifier.volume99en_US
dc.identifier.wosWOS:000454921400004
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd.
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectNbRuB
dc.subjectNbOsB
dc.subjectTaRuB
dc.subjectMechanical Properties
dc.subjectPhonon Properties
dc.subjectMinimum Thermal Conductivity
dc.titleCalculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
dc.typeArticle

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