Phase transition and thermodynamic properties of CaF2 via first principles

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	Phase transition and thermodynamic properties of CaF2 via first principles
	Y. Y. Qi; Y. Cheng; M. Liu; X. R. Chen; L. C. Cai
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	426 页码:13-19
摘要	The structural stabilities, phase transitions and thermodynamic properties of CaF2 under high pressure and temperature are investigated by first-principles calculations based on the plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated lattice parameters of CaF2 under zero pressure and zero temperature are in good agreement with the existing experimental data and other theoretical data. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF2 is the fluorite structure (Fm3m), PbCl2-type structure (Pnma) and Ni2In-type structure (P6(3)/mmc), and the transition pressures are obtained. The temperature-dependent volume and thermodynamic properties of Fm3m phase CaF2 at 0 GPa are presented. The thermodynamic properties of CaF2 in Fm3m, Pnma and P6(3)/mmc phases at 300 K are predicted using the corrected and uncorrected quasi-harmonic approximation model. The variations of the thermal expansion alpha and heat capacity C-V with pressure P and temperature T of CaF2 in the three phases are systematically obtained. (C) 2013 Elsevier BY. All rights reserved.
部门归属	[qi, yuan-yuan ; cheng, yan ; liu, min ; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, ling-cang] china acad engn phys, natl key lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china. ; cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. ; ycheng@scu.edu.cn
关键词	Density Functional Theory Qha Phase Transition Caf2 Molecular-dynamics Simulations X-ray-diffraction High-pressure Calcium-fluoride Single-crystal Lattice Constants High-temperature Stability State Nacl
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71433
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Y. Qi,Y. Cheng,M. Liu,et al. Phase transition and thermodynamic properties of CaF2 via first principles[J]. Physica B-Condensed Matter,2013,426:13-19.
APA	Y. Y. Qi,Y. Cheng,M. Liu,X. R. Chen,&L. C. Cai.(2013).Phase transition and thermodynamic properties of CaF2 via first principles.Physica B-Condensed Matter,426,13-19.
MLA	Y. Y. Qi,et al."Phase transition and thermodynamic properties of CaF2 via first principles".Physica B-Condensed Matter 426(2013):13-19.