【摘要】 利用密度泛函理论和准谐德拜理论,并考虑声子效应,研究了Cr H在高温高压下的弹性性质及热力学性质,分析了Cr H的各向同性波速和各向异性性能,对Cr H的各向同性波速和各向异性系数进行了一定的计算。结果表明:Cr H具有高度各向异性和高度的纵波和横波速度;在低温下,CV与T3成正比,在高温下趋于Dulong-Petit极限。实验结果与理论数据相符。更多还原

【Abstract】 The elastic and thermodynamic properties of CrH at high pressures and high temperatures are investigated by the Density Functional Theory( DFT) and the quasi-harmonic Debye model,with which the phononic effect is also considered. The isotropic wave velocities and anisotropic elasticity of CrH are analyzed with its coefficients being calculated. The results indicate that CrH has a high anisotropic elasticity as well as a high longitudinal and shear-wave velocity. At low temperature,C3 Vis proportional to Twhile at higher temperature,it is tending toward the Dulong-Petit limit. Its experimental data is in good agreement with the theoretical data.更多还原