Article

Thermophysical Properties of Materials
2006. V. 44. № 4. P. 513–529
Magomedov M.N.
The calculation of the parameters of the Mie–Lennard-Jones potential
Annotation
A method is suggested for self-consistent calculation of the characteristics of interatomic potential of the type of Mie–Lennard-Jones potential, which is based on the lattice parameter, sublimation energy, Debye temperature, and Gr neisen parameter at zero values of temperature and pressure. The method, which takes into complete account the “zero-oscillation” energy, is valid for use with both classical and quantum substances. The results of calculation of the parameters of this potential for Van der Waals crystals demonstrated good agreement with the data of other authors. The parameters of interatomic potential are determined for 70 elements which exhibit the chemical bond of predominantly metallic type. The correlation of the potential parameters with the position of the element in the periodic table is analyzed. The ranges of permitted values of the parameters of the potential are estimated. The parameters of the potential for $\mathrm{Rn}$, $\mathrm{T}_2$, $\mathrm{HD}$, $\mathrm{HT}$, and $\mathrm{DT}$ are predicted, and the values of the Debye temperature, Grьneisen parameter, sublimation energy, molar volume, and of the specific surface energy of ${100}$ face are calculated for these crystals. The variation of the parameters of the potential with the variation of the isotopic composition of crystal is estimated.
Article reference:
Magomedov M.N. The calculation of the parameters of the Mie–Lennard-Jones potential, High Temp., 2006. V. 44. № 4. P. 513