Thermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study

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dc.authoridSURUCU, Gokhan -- 0000-0002-3910-8575; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÖzışık Boğaz, Havva
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:39Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:39Z
dc.date.issued2015
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractUsing the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, Zr, Hf) with D0(24) and the L1(2) structures. The elastic constants were predicted using the stress-finite strain technique. We performed numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio anisotropy factor, G/B ratio, and hardness. Our studies have showed that all Pd3X (X = Ti, Zr, Hf) with D0(24) and the L1(2) structures are mechanically stable and relatively hard materials with low compressibility, and they could be considered as ductile systems. Also, the phonon dispersion curves and total and partial density of states were calculated and discussed for Pd3X (X = Ti, Zr, Hf). We finally estimated some thermodynamic properties such as entropy, free energy, and heat capacity at the temperature range 0-1000 K. The calculated phonon frequencies of Pd3X (X = Ti, Zr, Hf) are positive, indicating the dynamical stability of the studied compounds. For the first time, we have performed the numerical estimation of lattice dynamical properties for the compounds and still awaits experimental confirmation. The obtained ground state properties are in good agreement with those of experimental and theoretical studies.
dc.identifier.doi10.1007/s13538-015-0355-6
dc.identifier.endpage614en_US
dc.identifier.issn0103-9733
dc.identifier.issn1678-4448
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage604en_US
dc.identifier.urihttps://doi.org/10.1007/s13538-015-0355-6
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4435
dc.identifier.volume45en_US
dc.identifier.wosWOS:000364132300004
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofBrazilian Journal of Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectIntermetallics
dc.subjectThermal Properties
dc.subjectElastic Properties
dc.subjectAb Initio Calculations
dc.subjectDynamical Properties
dc.titleThermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study
dc.typeArticle

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