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ELASTIC, ELECTRONIC AND THERMODYNAMIC PROPERTIES OF Rh3X(X = Zr, Nb and Ta) INTERMETALLIC COMPOUNDS

Authors :
Adlane Sayede
Djamel Rached
A. Bouhemadou
Engin Deligoz
Zeyad A. Alahmed
M. Ould Kada
Rabah Khenata
S. Bin Omran
T. Seddik
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS)
Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille-Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille
Sabire Yazıcı Fen Edebiyat Fakültesi
Sayede, Adlane -- 0000-0001-9588-394X
Alahmed, Zeyad A -- 0000-0001-7304-8118
BINOMRAN, SAAD -- 0000-0001-6097-2344
Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)
Source :
International Journal of Modern Physics B, International Journal of Modern Physics B, World Scientific Publishing, 2014, 28 (03), pp.1450006. ⟨10.1142/s0217979214500064⟩, International Journal of Modern Physics B, 2014, 28 (03), pp.1450006. ⟨10.1142/s0217979214500064⟩
Publication Year :
2014
Publisher :
HAL CCSD, 2014.

Abstract

WOS: 000330643000005<br />Structural, 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.<br />Deanship of Scientific Research at King Saud University [RPG-VPP-088]<br />The 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.

Details

Language :
English
ISSN :
02179792
Database :
OpenAIRE
Journal :
International Journal of Modern Physics B, International Journal of Modern Physics B, World Scientific Publishing, 2014, 28 (03), pp.1450006. ⟨10.1142/s0217979214500064⟩, International Journal of Modern Physics B, 2014, 28 (03), pp.1450006. ⟨10.1142/s0217979214500064⟩
Accession number :
edsair.doi.dedup.....88d6fc36af1c5b7bfcb8fd3292de85f8
Full Text :
https://doi.org/10.1142/s0217979214500064⟩