Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory

IMR OpenIR

	Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory
	C. Lu; X. Y. Kuang; Q. S. Zhu
	2008
发表期刊	Journal of Physical Chemistry B
ISSN	1520-6106
卷号	112 期号:44 页码:13898-13905
摘要	Using first-principles calculations, the elastic constants, the thermodynamic properties, and the structural phase transition between the B1 (rocksalt) and the B2 (cesium chloride) phases of NaCl are investigated by means of the pseudopotential plane-waves method. The calculations are performed within the generalized gradient approximation to density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure P-t between the B1 phase and the B2 phase of NaCl is determined. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. From the theoretical calculations, the shear modulus, Young's modulus, rigidity modulus, and Poisson's ratio of NaCl are derived. According to the quasi-harmonic Debye model, we estimated the Debye temperature of NaCl from the average sound velocity. Moreover, the pressure derivatives of elastic constants, partial derivative C-11/partial derivative P, partial derivative C-12/partial derivative P, partial derivative C-44/partial derivative P, partial derivative S-11/partial derivative P, partial derivative S-12/partial derivative P, and partial derivative S-44/partial derivative P, for NaCl crystal are investigated for the first time. This is a quantitative theoretical prediction of the elastic and thermodynamic properties of NaCl, and it still awaits experimental confirmation.
部门归属	[lu, cheng; kuang, xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinice, int ctr mat phys, shenyang 110016, peoples r china. [zhu, qin-sheng] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;palc@163.com
关键词	B1-b2 Phase-transition 1st-principles Calculations Electronic-structure High-temperatures 1st Principles Bulk Modulus Nacl Crystals Halides Energy
URL	查看原文
WOS记录号	WOS:000260533100026
引用统计	被引频次：7[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/321006/32988
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Lu,X. Y. Kuang,Q. S. Zhu. Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory[J]. Journal of Physical Chemistry B,2008,112(44):13898-13905.
APA	C. Lu,X. Y. Kuang,&Q. S. Zhu.(2008).Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory.Journal of Physical Chemistry B,112(44),13898-13905.
MLA	C. Lu,et al."Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory".Journal of Physical Chemistry B 112.44(2008):13898-13905.