Yang Tao, Zhu Xuejun, Ji Junyi, Wang Jun
School of Biological and Chemical Engineering, Panzhihua University, Panzhihua, Sichuan, 617000, China.
College of Chemical Engineering, Sichuan University, Chengdu, Sichuan, 610065, China.
Sci Rep. 2020 Feb 24;10(1):3265. doi: 10.1038/s41598-020-59687-9.
The structural and elastic properties of ZnSe with B3 and B1 phases under different pressure have been investigated by the first principle method based on density functional theory. The obtained structural parameters of ZnSe in both B3 and B1 structures are in good agreement with the available values. The transition pressure of ZnSe from B3 to B1 was predicted as 14.85 GPa by using the enthalpy-pressure data, which is well in line with experimental result. According to the obtained elastic constants, the elastic properties such as bulk modulus, shear modulus, Young's modulus, ductile/brittle behavior and elastic anisotropy as a function of pressure for polycrystalline of ZnSe are discussed in details. In the frame work of quasi-harmonic Debye model, the temperature and pressure dependencies of the Debye temperature and heat capacity of ZnSe are obtained and discussed in the wide ranges.
基于密度泛函理论的第一性原理方法研究了不同压力下具有B3和B1相的ZnSe的结构和弹性性质。所获得的B3和B1结构中ZnSe的结构参数与现有值吻合良好。利用焓-压力数据预测ZnSe从B3到B1的转变压力为14.85 GPa，与实验结果吻合良好。根据所获得的弹性常数，详细讨论了多晶ZnSe的弹性性质，如体积模量、剪切模量、杨氏模量、延性/脆性行为以及弹性各向异性随压力的变化。在准谐德拜模型框架下，获得并广泛讨论了ZnSe的德拜温度和热容随温度和压力的变化关系。
