Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature

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	Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature
	X. W. Sun; X. R. Chen; J. Zhu; Q. F. Chen; L. C. Cai; F. Q. Jing
	2012
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	73 期号:8 页码:992-998
摘要	Two different potential models to the molecular dynamics (MD) simulations have been applied to investigate the thermoelastic parameter alpha K-T of sodium chloride (NaCl) under high pressure and high temperature. The first one is the shell model (SM) potential that due to the short-range interaction when pairs of ions are moved together as is the case in that polarization of a crystal due to the motion of the positive and negative ions, and the second one is the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potential with full treatment of long-range Coulomb forces. Particular attention is paid to the comparison of the SM- and BMHFT-MD simulations with the Debye model for the first time, and this model combines with ab initio calculations within local density approximation (LDA) and generalized gradient approximation (GGA) using ultrasoft pseudopotentials and a plane-wave basis in the framework of density functional theory (DFT), and it takes into account the phononic effects within the quasi-harmonic approximation. Note that the MD calculated volumes using SM model is somewhat larger than both the DFT and experimental volumes despite not considering the temperature effect. Compared with SM potential, the MD simulated 300 K isotherm of NaCl with BMHFT potential is very successful in reproducing accurately the measured volumes and the GGA calculated volumes. Generally, it is found that there exist minor differences between the LDA and GGA computed the thermoelastic parameter alpha K-T of NaCI, with both average results giving good agreement with SM-MD simulations. At an extended pressure and temperature ranges, the variation of thermoelastic parameter alpha K-T which play a central role in the formulation of approximate equations of state has also been predicted. The properties of NaCl are summarized in the pressure range of 0-300 kbar and the temperature up to 2000 K. (C) 2012 Elsevier Ltd. All rights reserved.
部门归属	[sun, xiao-wei; chen, xiang-rong; zhu, jun; jing, fu-qian] sichuan univ, inst atom & mol phys, sch phys sci & technol, chengdu 610065, peoples r china. [sun, xiao-wei] lanzhou jiaotong univ, sch math & phys, lanzhou 730070, 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. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [zhu, jun] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, sch phys sci & technol, chengdu 610064, peoples r china.;sunxw_lzjtu@126.com; xrchen@126.com
关键词	Inorganic Compounds Ab Initio Calculations High Pressure Thermodynamic Properties Molecular-dynamics Simulation Density-functional Theory Equation-of-state Alkali-halides Thermodynamic Properties Elevated-temperatures Thermal Expansivity Bulk Modulus Ionic Solids Nacl
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60249
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. W. Sun,X. R. Chen,J. Zhu,et al. Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature[J]. Journal of Physics and Chemistry of Solids,2012,73(8):992-998.
APA	X. W. Sun,X. R. Chen,J. Zhu,Q. F. Chen,L. C. Cai,&F. Q. Jing.(2012).Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature.Journal of Physics and Chemistry of Solids,73(8),992-998.
MLA	X. W. Sun,et al."Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature".Journal of Physics and Chemistry of Solids 73.8(2012):992-998.