| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Theoretical Study of Thermodynamics Properties and Bulk Modulus of SiC under High Pressure and Temperature |
| ZHANG Xu-Dong1**, CUI Shou-Xin2, SHI Hai-Feng3,4 |
1School of Science, Shenyang University of Technology, Shenyang 110870
2School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059
3School of Science, Jiangnan University, Wuxi 214122
4Eco-materials and Renewable Energy Research Center, Department of Physics, Nanjing University, Nanjing 210093
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| Cite this article: |
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ZHANG Xu-Dong, CUI Shou-Xin, SHI Hai-Feng 2014 Chin. Phys. Lett. 31 016401 |
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Abstract In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 structure under high pressure and temperature is carried out by means of first-principles density functional theoretical calculations combined with the quasi-harmonic Debye model. Through the quasi-harmonic Debye model, the isothermal bulk modulus and its first and second pressure derivatives are successfully obtained. The thermodynamics properties of 3C-SiC are investigated in the pressure range of 0–100 GPa and the temperature range of 0–2000 K.
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Received: 22 September 2013
Published: 28 January 2014
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| PACS: |
64.70.kg
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(Semiconductors)
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64.30.Jk
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(Equations of state of nonmetals)
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65.20.De
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(General theory of thermodynamic properties of liquids, including computer simulation)
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65.40.De
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(Thermal expansion; thermomechanical effects)
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65.40.Ba
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(Heat capacity)
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