Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations |
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Authors: | ZHU Jun ZHU Bo QU JianYing GOU QingQuan & CHEN Fang College of Physical Science Technology Sichuan University Chengdu China Southwest Jiaotong University-Emei Campus Emei |
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Institution: | (1) College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China;(2) Southwest Jiaotong University-Emei Campus, Emei, 614202, China |
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Abstract: | The elastic and thermodynamic properties of Zirconium carbide (ZrC) are investigated by ab initio plane-wave pseudopotential density function theory method. The obtained lattice constant, elastic constant and bulk modulus
B are consistent with the experimental and theoretical data. Through the quasi-harmonic Debye model, the dependences of the
normalized volume V/V
0 and the bulk modulus B on pressure P, as well as the specific heat C
V
on the temperature T are obtained successfully. The relationships of the thermal expansion α with temperature and pressure are also investigated, which indicate the temperature hardly has any effect on the thermal
expansion α at high pressure.
Supported by the National Natural Science Foundation of China (Grant No. 10776022) |
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Keywords: | elastic properties thermodynamic properties ZrC |
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