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Study of Structural, Elastic and Thermodynamic Properties of Metal Carbides MC (M = Ir, Rh and Ru) Using First-Principles Calculations

  • STRUCTURE, PHASE TRANSFORMATIONS, AND DIFFUSION
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Abstract

DFT calculations of the metal carbides MC (M = Ir, Rh and Ru) compounds in the rock-salt RS (B1) and Zinc Blende ZB (B3) phases were performed over the structural, elastic and thermodynamic properties. The exchange-correlation functional employed is the generalized gradient approximation of Wu and Cohen (GGA-WC). The structural parameters such as lattice constants (a0), bulk moduli (B0) and its pressure derivative (\(B_{0}^{'}\)) were calculated, and the values obtained are in excellent agreement with the experimental and theoretical results. The elastic constants (C11, C12 and C44), Shear modulus (G) and Young’s modulus (E) have also been computed and then compared with the theoretical data reported in the literature. The thermodynamic properties of these compounds were estimated, and the effects of temperature and pressure upon the heat capacities, expansion coefficients and bulk modulus. The longitudinal, transverse and average sound velocities and Debye temperature of these compounds have also been calculated and analyzed.

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Authors and Affiliations

  1. Laboratoire de chimie appliquée, Université du 8 Mai 1945 Guelma, B.P 401, 24000, Guelma, Algérie

    R. Ksouri, A.-G. Boudjahem, M. Derdare & R. Merdes

  2. Laboratoire de physique des matériaux L2PM, Université du 8 Mai 1945 Guelma, B.P 401, 24000, Guelma, Algérie

    R. Maizi

  3. Laboratoire d’analyses industrielles et génie des matériaux, Université du 8 Mai 1945 Guelma, B.P 401, 24000, Guelma, Algérie

    I. Djaghout

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Ksouri, R., Maizi, R., Boudjahem, AG. et al. Study of Structural, Elastic and Thermodynamic Properties of Metal Carbides MC (M = Ir, Rh and Ru) Using First-Principles Calculations. Phys. Metals Metallogr. 123, 1376–1386 (2022). https://doi.org/10.1134/S0031918X21101129

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