Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure |
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| Institution: | 1. Département de Génie mécanique, Faculté de la Technologie, Université Amar Telidji de Laghouat, 03000, Laghouat, Algeria;2. Département des Sciences Techniques, Faculté de la Technologie, Université de Laghouat, 03000, Laghouat, Algeria;3. Laboratoire de Recherche : Caractérisation et Valorisation des Ressources Naturelles, Université de Bordj Bou Arreridj (34000), Algeria;4. Laboratoire de Génie des Procédés, Université Amar Telidji de Laghouat, B.P. 37G, Route de Ghardaïa, 03000, Laghouat, Algeria;5. Laboratory of Materials and Electronic Systems (LMSE), Faculty of Sciences and Technology, Mohamed Elbachir El Ibrahimi, Bordj Bou Arreridj University, Bordj Bou Arreridj (34000), Algeria;1. Département de physique, Faculté des Sciences Exactes, Université El Hadj Lakhdar, Batna;2. Laboratoire de Recherche: Caractérisation et Valorisation des Ressources Naturelles, Université de Bordj Bou Arreridj, 34000, Algeria;3. Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria;4. Unité de Recherche Appliquée en Energies Renouvelables, URAER, Centre de Développement des Energies Renouvelables, CDER, 47133 Ghardaïa, Algeria;5. Department of Physics, Pachhunga University College, 796001 Aizawl, India |
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| Abstract: | The structural, mechanical and thermodynamic properties of copper scandium CuSc intermetallic compound under temperature and pressure have been investigated using the plane wave (PW) - pseudopotential (PP) approach in the framework of the density functional theory (DFT). The structural parameters at equilibrium, the elastic moduli, the mechanical stability criteria and the sound velocity are studied in the pressure range 0–12 GPa. In addition, the heat capacity, the Grüneisen parameter, the Debye temperature, the entropy, and the thermal expansion coefficient are studied for temperatures ranging from 0 up to 1000 K. The equilibrium lattice parameter found is around 3.261 Å. It is in good agreement with the experimental one of 3.25 Å reported in the literature. According to the generalized elastic stability criteria, we predict the occurrence of a phase transition of the B2-type structure at 25.5 GPa. At room temperature and zero-pressure, the isothermal bulk modulus and the Grüneisen parameter found were 80.86 GPa and 2.04 respectively. |
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