Mechanical and thermodynamic properties of layered ThB2C

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 [Formula: see text][Formula: see text]K.