Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) laves phases

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÇolako?lu, Kemal
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:42Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:42Z
dc.date.issued2014
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe have investigated the structural, mechanical and lattice dynamical properties of ZrW2 and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P6(3)/mmc) and C36 (space group P6(3)/mmc) phases using generalized gradient approximation within the plane-wave pseudo-potential density functional theory. We have found that ZrW2 and HfW2 in cubic C15 phase are the most stable among the considered phases. From calculated elastic constants, it is shown that all phases are mechanically stable according to the elastic stability criteria. The related mechanical properties, such as bulk, shear and Young moduli, Poisson's ratio, Debye temperature and hardness have been also calculated. The results show that ZrW2 and HfW2 compounds are ductile in nature with respect to the B/G and Cauchy pressure analysis. The phonon dispersion curves, phonon density of states and some thermodynamic properties are computed and discussed exhaustively for considered phases.
dc.identifier.doi10.1080/14786435.2014.886024
dc.identifier.endpage1392en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue13en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1379en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2014.886024
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5685
dc.identifier.volume94en_US
dc.identifier.wosWOS:000335865100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectPhonon Properties
dc.subjectZrW2
dc.subjectLaves Phases
dc.subjectHfW2
dc.subjectMechanical Properties
dc.titleTheoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) laves phases
dc.typeArticle

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