Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation

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dc.authoridSürücü, Gökhan -- 0000-0002-3910-8575; OZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorÖzışık, Haci
dc.contributor.authorDeligöz, Engin
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÖzışık, Havva Boğaz
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:23Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:23Z
dc.date.issued2016
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elastic parameters are calculated from the single elastic constants via the Voigt-Reuss-Hill approximations. Subsequently, the ductility and brittleness are characterized with the estimation from Pugh's rule (B/G) and Cauchy pressure. Additionally, the Debye temperature is calculated from the average elastic wave velocity obtained from bulk and shear moduli. The calculated parameters are consistent with the previous experimental and theoretical data. These borides are both mechanically and dynamically stable in the considered structure.
dc.identifier.doi10.1088/2053-1591/3/7/076501
dc.identifier.issn2053-1591
dc.identifier.issue7en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/2053-1591/3/7/076501
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6161
dc.identifier.volume3en_US
dc.identifier.wosWOS:000380852000080
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing Ltd
dc.relation.ispartofMaterials Research Express
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMechanical Properties
dc.subjectPhonon Properties
dc.subjectRu2B3
dc.subjectOs2B3
dc.titleAnisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation
dc.typeArticle

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