The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure

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dc.authoridkorozlu, nurettin -- 0000-0002-0899-0227; Aydin, Sezgin -- 0000-0002-5160-3683; Colakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKorozlu, Nurettin
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorAydın, Sezgin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:17Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:17Z
dc.date.issued2013
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractBy means of plane-wave density functional first-principles calculations within the generalized gradient approximation (GGA), we report the structural, elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) with UB12-type structure. The lattice constants, bulk modulus, elastic constants and related quantities such as Young's modulus, shear modulus, Zener anisotropy factor, Poisson's ratio and Cauchy pressure are calculated and compared with the available experimental and other theoretical data. A deeper understanding, the pressure variations of the lattice constants, bulk modulus, elastic constants and other mechanical properties are also analyzed in a wide pressure range (0-50 GPa) and their trends are discussed. Additionally, Mulliken population analysis is used to clarify the bonding nature of all compounds. Combining the bonding nature and the structural information, microhardnesses of all compounds are calculated theoretically and then the detailed comparisons between hardness and other mechanical properties such as bulk modulus and shear modulus are made. (C) 2012 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.jallcom.2012.08.062
dc.identifier.endpage164en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.scopusqualityQ1
dc.identifier.startpage157en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2012.08.062
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5522
dc.identifier.volume546en_US
dc.identifier.wosWOS:000311503000024
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofJournal of Alloys and Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectFirst-principles Calculations
dc.subjectMechanical Properties
dc.subjectHardness
dc.subjectPressure Effect
dc.titleThe elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure
dc.typeArticle

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