Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature

作者：Luo, Fen^*; Guo, Zhi-cheng; Zhang, Xiu-lu; Yuan, Chang-ying; Cai, Ling-cang

来源：Chinese Journal of Chemical Physics, 2015, 28(3): 263-268.

DOI：10.1063/1674-0068/28/cjcp1503032

• Elastic property
• Thermodynamic property
• Density functional theory

The structural and thermodynamic properties of Zr2AlC at high pressure and high temperature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2AlC are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Vickers hardness of Zr2AlC are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.

• 出版日期2015-6
• 单位中国工程物理研究院流体物理研究所; 西南科技大学; 中国工程物理研究院