Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature |
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| Authors: | Song Ting a Sun Xiao-Wei a Liu Zi-Jiang b Li Jian-Feng a and Tian Jun-Hong |
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| Affiliation: | a) a) School of Mathematics and Physics,Lanzhou Jiaotong University,Lanzhou 730070,China b) Department of Physics,Lanzhou City University,Lanzhou 730070,China |
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| 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. |
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| Keywords: | isothermal bulk modulus NaCl high pressure high temperature |
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