Ab initio study of phase transition and bulk modulus of NaH

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	Ab initio study of phase transition and bulk modulus of NaH
	X. W. Sun; Q. F. Chen; X. R. Chen; L. C. Cai; F. Q. Jing
	2011
发表期刊	Journal of Solid State Chemistry
ISSN	0022-4596
卷号	184 期号:2 页码:427-431
摘要	The phase transition of NaH from NaCl- to CsCl-type structure is investigated by an ab initio plane-wave pseudopotential density functional theory method with the norm-conserving pseudopotential scheme in the frame of the generalized gradient approximation correction; the isothermal bulk modulus and its first and second pressure derivatives of the NaCl- and CsCl-type structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The phase transition obtained from the usual condition of equal enthalpies occurs at the pressure of 32 GPa, which is consistent with the experimental and other calculated values. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of cell volume V and lattice constant a on temperature T at zero pressure, the isothermal bulk modulus B(0) and its pressure derivatives B'(0) and B ''(0) on pressure P along isotherms 0, 300, and 600 K, are also successfully obtained. (C) 2010 Elsevier Inc. All rights reserved.
部门归属	[sun, xiao-wei; chen, xiang-rong; jing, fu-qian] sichuan univ, inst atom & mol phys, sch phys sci & technol, chengdu 610065, peoples r china. [sun, xiao-wei; chen, qi-feng; cai, ling-cang; jing, fu-qian] china acad engn phys, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china. [sun, xiao-wei] lanzhou jiaotong univ, sch math & phys, lanzhou 730070, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, qf (reprint author), china acad engn phys, lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china;chen_qifeng@iapcm.ac.cn xrchen@126.com
关键词	Nah Phase Transition Bulk Modulus High Pressure Alkali-metal Hydrides Equation-of-state High-pressure X-ray Approximation Dynamics Solids Model Rbh Mgo
URL	查看原文
WOS记录号	WOS:000287268900029
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30691
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. W. Sun,Q. F. Chen,X. R. Chen,et al. Ab initio study of phase transition and bulk modulus of NaH[J]. Journal of Solid State Chemistry,2011,184(2):427-431.
APA	X. W. Sun,Q. F. Chen,X. R. Chen,L. C. Cai,&F. Q. Jing.(2011).Ab initio study of phase transition and bulk modulus of NaH.Journal of Solid State Chemistry,184(2),427-431.
MLA	X. W. Sun,et al."Ab initio study of phase transition and bulk modulus of NaH".Journal of Solid State Chemistry 184.2(2011):427-431.

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