JP Journal of Solids and Structures
Volume 4, Issue 3, Pages 161 - 171
(November 2010)
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COMPARATIVE INVESTIGATIONS OF THE TOTAL-ENERGY OF NaCl WITH ATOMIC-LEVEL SIMULATIONS
T. Song, X. W. Sun, P. Guo, J. H. Tian and H. W. Lu
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Abstract:
Shell-model molecular dynamics (SM-MD) simulations have been performed to investigate the total energy of NaCl under high pressure and temperature. The total energy as a function of pressure at 300 K and the total energy as a function of temperature at 0.1 MPa have been obtained and compared with the calculated data using two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potentials, with full treatment of long-range Coulomb forces. Compared with shell-model potentials, the MD simulation with BMHFT is little large. Despite its achievement in rendering these effects in a computationally tractable form, the SM is known to have limitations. At an extended pressure and temperature ranges, total energy has also been predicted. The properties of NaCl are summarized in the pressure range of 0-80 GPa and the temperature up to 1500 K. |
| Keywords and phrases: total-energy, NaCl, molecular dynamics simulation, high pressure and temperature. |
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