Elastic constants of NaCl under pressure via first-principles calculations

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	Elastic constants of NaCl under pressure via first-principles calculations
	X. H. Xiao; J. Zhu; X. R. Chen; W. Q. Yang
	2006
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	23 期号:10 页码:2845-2847
摘要	The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic constants are in good agreement with the available experimental data. It is found that the elastic constants C-11 and C-12 and the bulk modulus B increase monotonically with pressure P, however C-44 increases monotonically when P <= 28 GPa and decreases when P > 28 GPA. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3 GPa.
部门归属	sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Thermodynamic Properties Structural-properties Molecular-dynamics Phase-transitions Sodium-chloride Crystals Temperatures Potentials Parameters Energy
URL	查看原文
WOS记录号	WOS:000241040300060
引用统计	被引频次：5[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/321006/34600
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. H. Xiao,J. Zhu,X. R. Chen,et al. Elastic constants of NaCl under pressure via first-principles calculations[J]. Chinese Physics Letters,2006,23(10):2845-2847.
APA	X. H. Xiao,J. Zhu,X. R. Chen,&W. Q. Yang.(2006).Elastic constants of NaCl under pressure via first-principles calculations.Chinese Physics Letters,23(10),2845-2847.
MLA	X. H. Xiao,et al."Elastic constants of NaCl under pressure via first-principles calculations".Chinese Physics Letters 23.10(2006):2845-2847.