中国物理B ›› 2008, Vol. 17 ›› Issue (4): 1341-1348.doi: 10.1088/1674-1056/17/4/031

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Mean-field potential calculations of high-pressure equation of state for BeO

张其黎, 张平, 宋海峰, 刘海风   

  1. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • 收稿日期:2007-06-18 修回日期:2007-11-02 出版日期:2008-04-20 发布日期:2008-04-01
  • 基金资助:
    Project supported in part by the National Natural Science Foundation of China (Grant Nos 10544004 and 10604010).

Mean-field potential calculations of high-pressure equation of state for BeO

Zhang Qi-Li(张其黎)†, Zhang Ping(张平), Song Hai-Feng(宋海峰), and Liu Hai-Feng(刘海风)   

  1. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2007-06-18 Revised:2007-11-02 Online:2008-04-20 Published:2008-04-01
  • Supported by:
    Project supported in part by the National Natural Science Foundation of China (Grant Nos 10544004 and 10604010).

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摘要： A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gr\"{u}neisen parameter for shock-compressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0\,K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.

关键词: Hugoniot, mean-field-potential, first-principles

Abstract: A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Grüneisen parameter for shock-compressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.

Key words: Hugoniot, mean-field-potential, first-principles

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 65.40.Ba (Heat capacity) 65.40.G- (Other thermodynamical quantities) 71.15.Nc (Total energy and cohesive energy calculations)