First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al2X (X=Sc, Y) under Pressure

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dc.contributor.authorÖztekin Çiftçi, Yasemin
dc.contributor.authorÇolakoglu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorBayhan, Ülkü
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:23:25Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:23:25Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractTo understand deeply the structural, elastic and thermodynamic characteristics of Al 2X (X = Sc, Y) compounds in C15 type (space number 227) Cu 2Mg structure, we have performed ab-initio density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. We have presented the results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus, second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus. In order to gain further information, the pressure- and temperature-dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Grüneisen parameter were also evaluated over a pressure range of 0-20 GPa for Al 2Sc and 0-17 GPa for Al 2Y compound and a wide temperature range of 0-2000 K for both compounds. The obtained results were compared with the other reported values. © 2012 The Chinese Society for Metals.
dc.identifier.doi10.1016/S1005-0302(12)60036-X
dc.identifier.endpage163en_US
dc.identifier.issn1005-0302
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage155en_US
dc.identifier.urihttps://dx.doi.org/10.1016/S1005-0302(12)60036-X
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2760
dc.identifier.volume28en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.relation.ispartofJournal of Materials Science and Technology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb-initio Calculation
dc.subjectElastic Properties
dc.subjectInter Metallic Compounds
dc.subjectThermodynamic Properties
dc.titleFirst-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al2X (X=Sc, Y) under Pressure
dc.typeArticle

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