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Mechanical and thermodynamic properties of layered ThB2C

Author

Listed:
  • Hui Tang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Hong-Yun Wu

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Guo-Yong Shi

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Kun Cao

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Juan Hua

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Yue-Hua Su

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Chao Zhang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Hong Jiang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

Abstract

The electronic, mechanical and thermodynamic properties of layered ThB2C are investigated using the first-principles calculations with generalized gradient and local density approximations. The equilibrium geometry and elastic stiffness constants of ThB2C are studied, and various elastic moduli, Poisson’s ratios and velocities are estimated from the elastic stiffness constants. ThB2C exhibits brittle characteristics. The phonon dispersion relationship verifies the thermodynamic stability of ThB2C. Considering the effect of phonon vibration on the thermodynamic properties of ThB2C, the variation of Gibbs free energy, bulk modulus and heat capacity at constant pressure with temperature are calculated using quasi-harmonic approximation in the temperature range of 0−1000K.

Suggested Citation

  • Hui Tang & Hong-Yun Wu & Guo-Yong Shi & Kun Cao & Juan Hua & Yue-Hua Su & Chao Zhang & Hong Jiang, 2023. "Mechanical and thermodynamic properties of layered ThB2C," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 34(02), pages 1-11, February.
    • Handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:02:n:s0129183123500262
    DOI: 10.1142/S0129183123500262
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