CrN弹性和热力学性质的第一性原理研究

本文采用平面波赝势密度泛函理论方法研究了立方相CrN平衡态的结构和弹性性质,计算结果与已有的实验值和理论值符合较好.首次利用准谐德拜模型计算了CrN的热力学性质,得到了不同温度下,CrN的体积随压强的变化关系,以及德拜温度、摩尔热容量、熵和内能随压强及温度的变化关系.

First principles calculations for the elastic and thermodynamic properties of CrN

In this paper, we investigate the structure and elastic properties of cubic phase CrN using the plane wave pseudopotential density functional theory method. The results coincide well with the experimental and theoretical values. Using quasi-harmonic debye model, we calculate the thermodynamic properties of CrN and obtain the relationship of volume with the change of the pressure under the different temperature, in addition to the pressure/temperature-dependent behaviours of the debye temperature, heat capacity , entropy and internal energy.