Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Abstract

Based on the density functional theory and the quasi-harmonic Debye model, the structural and thermodynamic properties of I-4m2-BCN have been studied in this paper. Some structural parameters are presented in this work. All of these results are in excellent agreement with the other available results. The anisotropy of elastic properties are also studied systematically in this paper. Finally, the thermodynamic properties of I-4m2-BCN are also researched through the quasi-harmonic Debye model. The relations among the thermal expansion α, the Debye temperature ΘD, the heat capacity CV and CP , the Grüneisen parameter γ, entropy S, and the Gibbs free energy G with pressure P and temperature T are studied systematically.

First-principles investigation of the structural stability, electronic, and thermodynamic properties of Ba2NaHaO6 (Ha = Cl, Br, I) periodate double perovskites

“…54,108–110 Also, it facilitates determining the temperature effect on phonon frequencies and related thermodynamic quantities like heat capacities and thermal expansion coefficients. 111–113 It can be observed in Fig. 8(a) that γ decreases fast at lower pressures and rather shows a sublinear behavior at high pressures.…”