Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

doi:10.1088/1674-1056/21/3/037103

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/21/3/037103

宋婷¹,孙小伟¹,刘子江²,李建丰¹,田俊红¹

收稿日期:2011-07-16 修回日期:2011-10-23 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 孙小伟,sunxw_lzjtu@126.com E-mail:sunxw_lzjtu@126.com

Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

Song Ting(宋婷)^a), Sun Xiao-Wei(孙小伟)^{a) †}, Liu Zi-Jiang(刘子江)^b), Li Jian-Feng(李建丰)^a), and Tian Jun-Hong(田俊红)^a)

a. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;
b. Department of Physics, Lanzhou City University, Lanzhou 730070, China

Received:2011-07-16 Revised:2011-10-23 Online:2012-02-15 Published:2012-02-15
Contact: Sun Xiao-Wei,sunxw_lzjtu@126.com E-mail:sunxw_lzjtu@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11164013 and 11064007), the Natural Science Foundation of Gansu Province, China (Grant Nos. 014RJZA046 and 0803RJZA106), and the Program for Longyuan Youth Innovation Talents of the Gansu Province, China.

摘要/Abstract

Abstract: The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model (SM) potential and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.

Key words: isothermal bulk modulus, NaCl, high pressure, high temperature

中图分类号: (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

71.15.Pd

31.15.A- (Ab initio calculations) 03.75.Hh (Static properties of condensates; thermodynamical, statistical, and structural properties) 91.60.Gf (High-pressure behavior)

宋婷, 孙小伟, 刘子江, 李建丰, 田俊红. [J]. 中国物理B, 2012, 21(3): 37103-037103.

Song Ting(宋婷), Sun Xiao-Wei(孙小伟), Liu Zi-Jiang(刘子江), Li Jian-Feng(李建丰), and Tian Jun-Hong(田俊红) . Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature[J]. Chin. Phys. B, 2012, 21(3): 37103-037103.

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Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

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