Fen Luo, Zhi-cheng Guo, Xiu-lu Zhang, Chang-ying Yuan, Ling-cang Cai. Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature[J]. Chinese Journal of Chemical Physics , 2015, 28(3): 263-268. doi: 10.1063/1674-0068/28/cjcp1503032
Citation: Fen Luo, Zhi-cheng Guo, Xiu-lu Zhang, Chang-ying Yuan, Ling-cang Cai. Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature[J]. Chinese Journal of Chemical Physics , 2015, 28(3): 263-268. doi: 10.1063/1674-0068/28/cjcp1503032

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

doi: 10.1063/1674-0068/28/cjcp1503032
  • Received Date: 2015-03-08
  • 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 Grüneisen parameter at high pressure and temperature are predicted for the first time.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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

doi: 10.1063/1674-0068/28/cjcp1503032

Abstract: 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 Grüneisen parameter at high pressure and temperature are predicted for the first time.

Fen Luo, Zhi-cheng Guo, Xiu-lu Zhang, Chang-ying Yuan, Ling-cang Cai. Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature[J]. Chinese Journal of Chemical Physics , 2015, 28(3): 263-268. doi: 10.1063/1674-0068/28/cjcp1503032
Citation: Fen Luo, Zhi-cheng Guo, Xiu-lu Zhang, Chang-ying Yuan, Ling-cang Cai. Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature[J]. Chinese Journal of Chemical Physics , 2015, 28(3): 263-268. doi: 10.1063/1674-0068/28/cjcp1503032

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