Elastic, electronic and thermodynamic properties of Rh3x ( x = Zr, Nb and Ta) intermetallic compounds

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dc.authoridSayede, Adlane -- 0000-0001-9588-394X; Alahmed, Zeyad A -- 0000-0001-7304-8118; BINOMRAN, SAAD -- 0000-0001-6097-2344;
dc.contributor.authorKada, M. Ould
dc.contributor.authorSeddik, T.
dc.contributor.authorSayede, A.
dc.contributor.authorKhenata, R.
dc.contributor.authorBouhemadou, A.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorAlahmed, Z. A.
dc.contributor.authorBin Omran, S.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:34Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:34Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractStructural, electronic, elastic and thermodynamic properties of Rh3X ( X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential is treated with the generalized gradient approximation (GGA) and local density approximation (LDA). The computed ground state properties agree well with the available theoretical and experimental values. The elastic constants are obtained by calculating the total energy versus volume conserving strains using Mehl model. The electronic and bonding properties are discussed from the calculations of band structures (BSs), densities of states and electron charge densities. The volume and bulk modulus at high pressure and temperature are investigated. Additionally, thermodynamic properties such as the heat capacity, thermal expansion and Debye temperature at high pressures and temperatures are also analyzed.
dc.description.sponsorshipDeanship of Scientific Research at King Saud University [RPG-VPP-088]
dc.description.sponsorshipThe authors R. K., A. B., Z. A. A. and S. B. O acknowledge the financial support by the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RPG-VPP-088. The author A. Sayede thanks the Centre de Ressources Informatiques (CRI) of the University of Lille for providing the computational facilities.
dc.identifier.doi10.1142/S0217979214500064
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S0217979214500064
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6183
dc.identifier.volume28en_US
dc.identifier.wosWOS:000330643000005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltd
dc.relation.ispartofInternational Journal of Modern Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectIntermetallics
dc.subjectElectronic Structure
dc.subjectMechanical Properties
dc.subjectThermodynamic
dc.subjectProperties
dc.subjectAB Initio Calculations.
dc.titleElastic, electronic and thermodynamic properties of Rh3x ( x = Zr, Nb and Ta) intermetallic compounds
dc.typeArticle

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