Thermo-elastic and lattice dynamical properties of Rh3Hf compound

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; Colakoglu, Kemal -- 0000-0003-4108-2404; korozlu, nurettin -- 0000-0002-0899-0227; SURUCU, Gokhan -- 0000-0002-3910-8575
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorKörözlü, Nurettin
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:05Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:05Z
dc.date.issued2010
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe lattice dynamical calculations have been performed on the L1(2)-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). Beside the basic physical parameters such as lattice constant, bulk modulus, elastic constants, shear modulus, Young's modulus, and Poison's ratio; the phonon dispersion curves and corresponding one-phonon density of states (DOS) are also calculated for the same compound. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity, and Debye temperature in a wide pressure (0-180 GPa) and temperature (0-2000 K) ranges are presented in this study. In particular, our structural parameters (the lattice constant and bulk modulus) are consistent with the available experimental and other theoretical data.
dc.description.sponsorshipGazi University [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.2010.04.008
dc.identifier.endpage865en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue4en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage859en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2010.04.008
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5784
dc.identifier.volume48en_US
dc.identifier.wosWOS:000279295300021
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/closedAccess
dc.subjectAb Initio Calculations
dc.subjectElectronic Structure
dc.subjectPhonons
dc.titleThermo-elastic and lattice dynamical properties of Rh3Hf compound
dc.typeArticle

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