First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720
dc.contributor.authorTürkdal, Nuhibe
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÖzışık, Havva Boğaz
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:14:56Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:14:56Z
dc.date.issued2017
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractA comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The results have showed that C15 phase for both materials is energetically more stable than C14, C36 and CeCu2 phases. We have also estimated the mechanical behaviours of these compounds, including mechanical stability, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, ductility, and anisotropy. Additionally, the lattice dynamical properties are analyzed and discussed exhaustively for these phases. The calculated properties agree well with available experimental and theoretical data.
dc.identifier.doi10.1080/01411594.2016.1252979
dc.identifier.endpage609en_US
dc.identifier.issn0141-1594
dc.identifier.issn1029-0338
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage598en_US
dc.identifier.urihttps://doi.org/10.1080/01411594.2016.1252979
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4218
dc.identifier.volume90en_US
dc.identifier.wosWOS:000402518800006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor& Francis
dc.relation.ispartofPhase Transitions
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectIntermetallic Compounds
dc.subjectZrMo2
dc.subjectHfMo2
dc.subjectMechanical Properties
dc.subjectLattice Dynamics
dc.subjectAnisotropy
dc.titleFirst-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
dc.typeArticle

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