1. ELASTIC, ELECTRONIC AND THERMODYNAMIC PROPERTIES OF Rh3X(X = Zr, Nb and Ta) INTERMETALLIC COMPOUNDS
- Author
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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, and 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)
- Subjects
Materials science ,Intermetallics ,Properties ,Intermetallic ,02 engineering and technology ,Electronic structure ,01 natural sciences ,Heat capacity ,Thermal expansion ,symbols.namesake ,Thermodynamic ,0103 physical sciences ,Mechanical Properties ,[CHIM]Chemical Sciences ,Debye model ,ComputingMilieux_MISCELLANEOUS ,010302 applied physics ,Bulk modulus ,Condensed matter physics ,Statistical and Nonlinear Physics ,[CHIM.MATE]Chemical Sciences/Material chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,AB Initio Calculations ,3. Good health ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Electronic Structure ,symbols ,Density functional theory ,Local-density approximation ,0210 nano-technology - Abstract
WOS: 000330643000005, 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., Deanship of Scientific Research at King Saud University [RPG-VPP-088], 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.
- Published
- 2014
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