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Molecular dynamics of NaCl melting under pressure |
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| Authors: | XW Sun YD ChuZJ Liu B KongT Song JH Tian |
| Institution: | a School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China b Department of Physics, Lanzhou City University, Lanzhou 730070, China c National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China |
| Abstract: | We have performed one-phase molecular dynamics (MD) simulations to investigate the melting curve of NaCl over a wide range of pressures. To ensure faithful MD simulations, two types of potentials, the shell-model (SM) and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potentials, are fully tested. Compared with SM potential, the MD simulation with BMHFT potential is very successful in reproducing accurately the measured volumes of NaCl. The BMHFT potential can also produce a satisfactory melting curve, consistent with both experiments and two-phase simulations. Hence we recommend that the BMHFT should be the reliable potential for simulating high-pressure properties of NaCl. |
| Keywords: | NaCl Melting Molecular dynamics |
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