Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration

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dc.authoridSURUCU, Gokhan -- 0000-0002-3910-8575; OZISIK, HACI -- 0000-0002-4011-1720; Kaderoglu, Cagil -- 0000-0003-4382-6075
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorKaderoğlu, Çağıl
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:19Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:19Z
dc.date.issued2017
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractFirst principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-XRUxB2) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W0.3Ru0.7B2 has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young's modulus, Poisson's ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young's and Shear moduli. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipTurkish Prime Ministry State Planning Agency [2011K120290]
dc.description.sponsorshipThis work was supported by the Turkish Prime Ministry State Planning Agency under projects no. 2011K120290.
dc.identifier.doi10.1016/j.matchemphys.2016.12.036
dc.identifier.endpage95en_US
dc.identifier.issn0254-0584
dc.identifier.issn1879-3312
dc.identifier.scopusqualityQ1
dc.identifier.startpage90en_US
dc.identifier.urihttps://doi.org/10.1016/j.matchemphys.2016.12.036
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6154
dc.identifier.volume189en_US
dc.identifier.wosWOS:000393723800015
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofMaterials Chemistry and Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectW1-xRuxB2
dc.subjectDensity Functional Theory (DFT)
dc.subjectAnisotropy
dc.subjectMechanical Properties
dc.subjectElectronic Structure
dc.subjectSite Occupancy
dc.titleInvestigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration
dc.typeArticle

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