Elastic Constants of NaCl under Pressure via First-Principles Calculations
XIAO Xing-Hong1 , ZHU Jun1 , CHEN Xiang-Rong1,2 , YANG Wei-Qing1
1 College of Physical Science and Technology, Sichuan University, Chengdu 610064
2 International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
Elastic Constants of NaCl under Pressure via First-Principles Calculations
XIAO Xing-Hong1 ;ZHU Jun1 ;CHEN Xiang-Rong1,2 ;YANG Wei-Qing1
1 College of Physical Science and Technology, Sichuan University, Chengdu 610064
2 International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
关键词 ：
71.15.Mb ,
62.20.Dc ,
74.70.Ad
Abstract ： 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 C11 and C12 and the bulk modulus B increase monotonically with pressure P, however C44 increases monotonically when P≤28GPa and decreases when P>28GPa. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3GPa.
Key words ：
71.15.Mb
62.20.Dc
74.70.Ad
出版日期: 2006-10-01
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
62.20.Dc
74.70.Ad
(Metals; alloys and binary compounds)
引用本文:
XIAO Xing-Hong;ZHU Jun;CHEN Xiang-Rong;YANG Wei-Qing. Elastic Constants of NaCl under Pressure via First-Principles Calculations[J]. 中国物理快报, 2006, 23(10): 2845-2847.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2006/V23/I10/2845
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2006, Vol. 23 
