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)
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
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.
Received: 02 June 2006
Revised: 18 August 2006
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: 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).
Cite this article:
Liu Zi-Jiang(刘子江), Qi Jian-Hong(祁建宏), Guo Yuan(郭媛), Chen Qi-Feng(陈其峰), Cai Ling-Cang(蔡灵仓), and Yang Xiang-Dong(杨向东) Thermoelasticity of CaO from first principles 2007 Chinese Physics 16 499
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