Structural, elastic, and lattice dynamical properties of YB2 compound

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:52Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:52Z
dc.date.issued2011
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractIn this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density approximation has been used for modeling exchange-correlation effects. We have predicted the lattice constants, bulk modulus, elastic constants, shear modulus, Young's modulus, Poison's ratio, Debye temperature, and sound velocities. Furthermore, the phonon dispersion curves, corresponding phonon density of states, some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviors are presented. Our structural and some other results are in agreement with the available experimental and theoretical data.
dc.description.sponsorshipGazi University Research-Project Unit [05/2009-55]
dc.description.sponsorshipThis work is supported by Gazi University Research-Project Unit under Project No: 05/2009-55.
dc.identifier.doi10.1016/j.commatsci.2010.10.046
dc.identifier.endpage1063en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage1057en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2010.10.046
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5945
dc.identifier.volume50en_US
dc.identifier.wosWOS:000287167500034
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAb Initio Calculations
dc.subjectPhonons
dc.subjectThermodynamical Properties
dc.subjectElastic Properties
dc.subjectYB2
dc.titleStructural, elastic, and lattice dynamical properties of YB2 compound
dc.typeArticle

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