Cu_3N弹性和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理全势线性缀加平面波方法,研究了立方反ReO3结构Cu3N在零温(0K)零压下的平衡晶格常数、体弹模量及其对压强的一阶导数,计算结果与其他实验及理论结果基本相符.同时得出Cu3N的弹性常数,Poisson比等,并分析出Cu3N在零温零压下是稳定的.通过准谐Debye模型计算Cu3N的热力学性质,得到了Cu3N的晶格常数、等压比热容、等容比热容、热胀系数与温度和压强之间的关系,同时计算出不同温度不同压强下其体弹模量及Debye温度的值。

First-principles calculation of elastic and thermodynamic properties of copper nitride

A first-principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory is applied to the study of the static equilibrium lattice structure as well as the elastic constants of the cubic anti-ReO₃ structural copper nitride(Cu₃N). The quasi-harmonic Debye model, in which the phononic effects are considered, is used to investigate the thermodynamic properties of Cu₃N. The pressure and temperature dependences of lattice constant, heat capacity and thermal expansion coefficient are successfully obtained . The bulk modulus and Debye temperature are also calculated at different pressures and temperatures.