中国物理B ›› 2007, Vol. 16 ›› Issue (2): 499-505.doi: 10.1088/1009-1963/16/2/035

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Thermoelasticity of CaO from first principles

杨向东1, 祁建宏2, 郭媛2, 刘子江3, 陈其峰4, 蔡灵仓4   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China ; (2)Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou 730070, China; (3)Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou 730070, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P. O. Box 919-102, China Academy of Engineering Physics,; (4)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P. O. Box 919-102, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2006-06-02 修回日期:2006-08-18 出版日期:2007-02-20 发布日期:2007-02-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10674120), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010), the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).

Thermoelasticity of CaO from first principles

Liu Zi-Jiang(刘子江)a)b)c), Qi Jian-Hong(祁建宏)a), Guo Yuan(郭媛)a), Chen Qi-Feng(陈其峰)b)†, Cai Ling-Cang(蔡灵仓)b), and Yang Xiang-Dong(杨向东)c)   

  1. a Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou 730070, China; b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P. O. Box 919-102, China Academy of Engineering Physics, Mianyang 621900, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China 
  • Received:2006-06-02 Revised:2006-08-18 Online:2007-02-20 Published:2007-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10674120), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010), the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).

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摘要： The thermoelastic properties of CaO over a wide range of pressure and temperature are studied using density functional theory in the generalized gradient approximation. The transition pressure taken from the enthalpy calculations is 66.7GPa for CaO, which accords with the experimental result very well. The athermal elastic moduli of the two phases of CaO are calculated as a function of pressure up to 200GPa. The calculated results are in excellent agreement with existing experimental data at ambient pressure and compared favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the degree of the anisotropy rapidly decreases with pressure increasing in the B1 phase, whereas it strongly increases as the pressure increases in the B2 phase. The thermodynamic properties of the B1 phase of CaO are predicted using the quasi-harmonic Debye model; the heat capacity and entropy are consistent with other previous results at zero pressure.

关键词: thermoelasticity, high pressure, first principles, quasi-harmonic Debye model

Abstract: The thermoelastic properties of CaO over a wide range of pressure and temperature are studied using density functional theory in the generalized gradient approximation. The transition pressure taken from the enthalpy calculations is 66.7GPa for CaO, which accords with the experimental result very well. The athermal elastic moduli of the two phases of CaO are calculated as a function of pressure up to 200GPa. The calculated results are in excellent agreement with existing experimental data at ambient pressure and compared favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the degree of the anisotropy rapidly decreases with pressure increasing in the B1 phase, whereas it strongly increases as the pressure increases in the B2 phase. The thermodynamic properties of the B1 phase of CaO are predicted using the quasi-harmonic Debye model; the heat capacity and entropy are consistent with other previous results at zero pressure.

Key words: thermoelasticity, high pressure, first principles, quasi-harmonic Debye model

中图分类号:  (Elasticity)

  • 62.20.D-
62.50.-p (High-pressure effects in solids and liquids) 65.40.Ba (Heat capacity) 65.40.G- (Other thermodynamical quantities) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)