First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond |
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Authors: | FU Zhi-Jian JI Guang-Fu CHEN Xiang-Rong GOU Qing-Quan |
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Affiliation: | 1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;3.International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
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Abstract: | The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Grüneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V0 and pressure, the elastic constants underhigh pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion α with pressure P and temperature T are obtained systematically in the ranges of 0-870 GPa and 0-1600 K. |
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Keywords: | density functional theory elastic constants thermodynamic properties diamond |
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