Please wait a minute...
Chin. Phys. B, 2012, Vol. 21(3): 037103    DOI: 10.1088/1674-1056/21/3/037103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.
Keywords:  isothermal bulk modulus      NaCl      high pressure      high temperature  
Received:  16 July 2011      Revised:  23 October 2011      Accepted manuscript online: 
PACS:  71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)  
  31.15.A- (Ab initio calculations)  
  03.75.Hh (Static properties of condensates; thermodynamical, statistical, and structural properties)  
  91.60.Gf (High-pressure behavior)  
Fund: 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.
Corresponding Authors:  Sun Xiao-Wei,sunxw_lzjtu@126.com     E-mail:  sunxw_lzjtu@126.com

Cite this article: 

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 2012 Chin. Phys. B 21 037103

[1] Roy S B and Roy P B 1999 J. Phys.: Condens. Matter 11 10375
[2] Sun X W, Chu Y D, Liu Z J, Song T, Guo P and Chen Q F 2009 Mater. Chem. Phys. 116 34
[3] Kumar M 1996 Physica B 217 143
[4] Ono S, Brodholt J P, Alf`e D, Alfredsson M and Price G D 2008 J. Appl. Phys. 103 023510
[5] Nishiyama N, Katsura T, Funakoshi K, Kubo A, Kubo T, Tange Y, Sueda Y and Yokoshi S 2003 Phys. Rev. B 68 134109
[6] Boehler R, Ross M and Boercker D B 1997 Phys. Rev. Lett. 78 4589
[7] Dick B G and Overhauser A W 1958 Phys. Rev. 112 90
[8] Fumi F G and Tosi M P 1964 J. Phys. Chem. Solids 25 45
[9] Blanco M A, Francisco E and Lua na V 2004 Comput. Phys. Commun. 158 57
[11] Sun X W, Chu Y D, Liu Z J, Liu Y X, Wang C W and Liu W M 2005 Acta Phys. Sin. 54 5830 (in Chinese)
[12] Zykova-Timan T, Ceresoli D, Tartaglino U and Tosatti E 2005 J. Chem. Phys. 123 164701
[13] Mitchell P J and Fincham D 1993 J. Phys. C 5 1031
[14] Verlet L 1967 Phys. Rev. 159 98
[15] Sun X W, Wang X G, Song T, Li Y H, Liu Y X and Chen Q F 2008 Physica B 403 3255
[16] Zhang S and Chen N 2002 Phys Rev. B 66 064106
[17] Vanderbilt D 1990 Phys. Rev. B 41 7892
[18] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[19] Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[20] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[21] Sun X W, Zeng Z Y, Song T, Fu Z J, Kong B and Chen Q F 2010 Chem. Phys. Lett. 496 64
[22] Liu Z J, Qi J H, Guo Y, Chen Q F, Cai L C and Yang X D 2007 Chin. Phys. 16 0499
[23] Sun X W, Chen Q F, Chen X R, Cai L C and Jing F Q 2011 J. Solid State Chem. 184 427
[24] Birch F 1986 J. Geophys. Res. 91 4949
[25] Boehler R and Kennedy G C 1980 J. Phys. Chem. Solids 41 517
[26] Duffy T S and Anderson D L 1989 J. Geophys. Res. 94 1895
[27] Anderson O L 1995 Equations of State of Solids for Geophysics and Ceramics Science (New York: Oxford University Press) p. 405
[28] Cynn H, Anderson O L Isaak D G and Nicol M 1995 J. Phys. Chem. 99 7813
[1] Pressure-induced structural transition and low-temperature recovery of sodium pentazolate
Zitong Zhao(赵梓彤), Ran Liu(刘然), Linlin Guo(郭琳琳), Shuang Liu(刘爽), Minghong Sui(隋明宏), Bo Liu(刘波), Zhen Yao(姚震), Peng Wang(王鹏), and Bingbing Liu(刘冰冰). Chin. Phys. B, 2023, 32(4): 046202.
[2] Analysis of high-temperature performance of 4H-SiC avalanche photodiodes in both linear and Geiger modes
Xing-Ye Zhou(周幸叶), Yuan-Jie Lv(吕元杰), Hong-Yu Guo(郭红雨), Guo-Dong Gu(顾国栋), Yuan-Gang Wang(王元刚), Shi-Xiong Liang(梁士雄), Ai-Min Bu(卜爱民), and Zhi-Hong Feng(冯志红). Chin. Phys. B, 2023, 32(3): 038502.
[3] Pressure-induced stable structures and physical properties of Sr-Ge system
Shuai Han(韩帅), Shuai Duan(段帅), Yun-Xian Liu(刘云仙), Chao Wang(王超), Xin Chen(陈欣), Hai-Rui Sun(孙海瑞), and Xiao-Bing Liu(刘晓兵). Chin. Phys. B, 2023, 32(1): 016101.
[4] Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions
Yukai Zhuang(庄毓凯) and Qingyang Hu(胡清扬). Chin. Phys. B, 2022, 31(8): 089101.
[5] Structural evolution and molecular dissociation of H2S under high pressures
Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Chin. Phys. B, 2022, 31(7): 076102.
[6] High-pressure study of topological semimetals XCd2Sb2 (X = Eu and Yb)
Chuchu Zhu(朱楚楚), Hao Su(苏豪), Erjian Cheng(程二建), Lin Guo(郭琳), Binglin Pan(泮炳霖), Yeyu Huang(黄烨煜), Jiamin Ni(倪佳敏), Yanfeng Guo(郭艳峰), Xiaofan Yang(杨小帆), and Shiyan Li(李世燕). Chin. Phys. B, 2022, 31(7): 076201.
[7] Structural evolution and bandgap modulation of layered β-GeSe2 single crystal under high pressure
Hengli Xie(谢恒立), Jiaxiang Wang(王家祥), Lingrui Wang(王玲瑞), Yong Yan(闫勇), Juan Guo(郭娟), Qilong Gao(高其龙), Mingju Chao(晁明举), Erjun Liang(梁二军), and Xiao Ren(任霄). Chin. Phys. B, 2022, 31(7): 076101.
[8] In-situ ultrasonic calibrations of pressure and temperature in a hinge-type double-stage cubic large volume press
Qingze Li(李青泽), Xiping Chen(陈喜平), Lei Xie(谢雷), Tiexin Han(韩铁鑫), Jiacheng Sun(孙嘉程), and Leiming Fang(房雷鸣). Chin. Phys. B, 2022, 31(6): 060702.
[9] Photothermal-chemical synthesis of P-S-H ternary hydride at high pressures
Tingting Ye(叶婷婷), Hong Zeng(曾鸿), Peng Cheng(程鹏), Deyuan Yao(姚德元), Xiaomei Pan(潘孝美), Xiao Zhang(张晓), and Junfeng Ding(丁俊峰). Chin. Phys. B, 2022, 31(6): 067402.
[10] Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies
Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[11] Synergistic influences of titanium, boron, and oxygen on large-size single-crystal diamond growth at high pressure and high temperature
Guang-Tong Zhou(周广通), Yu-Hu Mu(穆玉虎), Yuan-Wen Song(宋元文), Zhuang-Fei Zhang(张壮飞), Yue-Wen Zhang(张跃文), Wei-Xia Shen(沈维霞), Qian-Qian Wang(王倩倩), Biao Wan(万彪), Chao Fang(房超), Liang-Chao Chen(陈良超), Ya-Dong Li(李亚东), and Xiao-Peng Jia(贾晓鹏). Chin. Phys. B, 2022, 31(6): 068103.
[12] Pressure-induced phase transitions in the ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family compounds
Qun Chen(陈群), Juefei Wu(吴珏霏), Tong Chen(陈统), Xiaomeng Wang(王晓梦), Chi Ding(丁弛), Tianheng Huang(黄天衡), Qing Lu(鲁清), and Jian Sun(孙建). Chin. Phys. B, 2022, 31(5): 056201.
[13] Raman spectroscopy investigation on the pressure-induced structural and magnetic phase transition in two-dimensional antiferromagnet FePS3
Hong Zeng(曾鸿), Tingting Ye(叶婷婷), Peng Cheng(程鹏), Deyuan Yao(姚德元), and Junfeng Ding(丁俊峰). Chin. Phys. B, 2022, 31(5): 056109.
[14] Dependence of nitrogen vacancy color centers on nitrogen concentration in synthetic diamond
Yong Li(李勇), Xiaozhou Chen(陈孝洲), Maowu Ran(冉茂武), Yanchao She(佘彦超), Zhengguo Xiao(肖政国), Meihua Hu(胡美华), Ying Wang(王应), and Jun An(安军). Chin. Phys. B, 2022, 31(4): 046107.
[15] Induced current of high temperature superconducting loops by combination of exciting coil and thermal switch
Jia-Wen Wang(王佳雯), Yin-Shun Wang(王银顺), Hua Chai(柴华), Ling-Feng Zhu(祝凌峰), and Wei Pi(皮伟). Chin. Phys. B, 2022, 31(3): 037402.
No Suggested Reading articles found!