Mechanical and thermodynamic properties of layered ThB2C

Hui Tang, Hong-Yun Wu, Guo-Yong Shi, Kun Cao, Juan Hua, Yue-Hua Su, Chao Zhang and Hong Jiang
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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

International Journal of Modern Physics C (IJMPC), 2023, vol. 34, issue 02, 1-11

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.

Keywords: Mechanical properties; thermodynamic properties; thorium compounds; first-principles calculations (search for similar items in EconPapers)
Date: 2023
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DOI: 10.1142/S0129183123500262

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