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 TVT, 2006, Volume 44, Issue 4, Pages 518–533 (Mi tvt1381)

Thermophysical Properties of Materials

The calculation of the parameters of the Mie–Lennard-Jones potential

M. N. Magomedov

Institute of Geothermy Problems, Makhachkala

Abstract: 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, Grüneisen 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.

Full text: PDF file (2570 kB)

English version:
High Temperature, 2006, 44:4, 513–529

UDC: 539.186.3+541.57
PACS: 34.20.Cf, 63.90. + t

Citation: M. N. Magomedov, “The calculation of the parameters of the Mie–Lennard-Jones potential”, TVT, 44:4 (2006), 518–533; High Temperature, 44:4 (2006), 513–529

Citation in format AMSBIB
\Bibitem{Mag06} \by M.~N.~Magomedov \paper The calculation of the parameters of the Mie--Lennard-Jones potential \jour TVT \yr 2006 \vol 44 \issue 4 \pages 518--533 \mathnet{http://mi.mathnet.ru/tvt1381} \elib{http://elibrary.ru/item.asp?id=9293907} \transl \jour High Temperature \yr 2006 \vol 44 \issue 4 \pages 513--529 \crossref{https://doi.org/10.1007/s10740-006-0064-5} \elib{http://elibrary.ru/item.asp?id=13525579} \scopus{http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-33748536138} 

• http://mi.mathnet.ru/eng/tvt1381
• http://mi.mathnet.ru/eng/tvt/v44/i4/p518

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Citing articles on Google Scholar: Russian citations, English citations
Related articles on Google Scholar: Russian articles, English articles

This publication is cited in the following articles:
1. Ho Khac Hieu, “Systematic Prediction of High-Pressure Melting Curves of Transition Metals”, J. Appl. Phys., 116:16 (2014), 163505
2. Magomedov M.N., “Change in the Thermophysical Properties of Bcc Iron During Isothermal Compression”, Tech. Phys., 60:11 (2015), 1619–1625
3. Vu Van Hung, Duong Dai Phuong, Nguyen Thi Hoa, Ho Khac Hieu, “Theoretical Investigation of the Thermodynamic Properties of Metallic Thin Films”, Thin Solid Films, 583 (2015), 7–12
4. Vu Van Hung, Dang Thanh Hai, Ho Khac Hieu, “Thermodynamic Properties and Structural Phase Transition of Cerium Under High Pressure”, Vacuum, 114:SI (2015), 119–123
5. Stiegler T., Sadus R.J., “Molecular Simulation of Fluids With Non-Identical Intermolecular Potentials: Thermodynamic Properties of 10-5+12-6 Mie Potential Binary Mixtures”, J. Chem. Phys., 142:8 (2015), 084504
6. Mick J.R., Barhaghi M.S., Potoff J.J., “Prediction of Radon-222 Phase Behavior By Monte Carlo Simulation”, J. Chem. Eng. Data, 61:4 (2016), 1625–1631
7. Duong Dai Phuong, Nguyen Thi Hoa, Vu Van Hung, Doan Quoc Khoa, Ho Khac Hieu, “Mechanical Properties of Metallic Thin Films: Theoretical Approach”, Eur. Phys. J. B, 89:3 (2016), 84
8. Magomedov M.N., “Change in the Lattice Properties and Melting Temperature of a Face-Centered Cubic Iron Under Compression”, Tech. Phys., 62:4 (2017), 569–576
9. Polyanskiy A.M., Polyanskiy V.A., Belyaev A.K., Yakovlev Yu.A., “Relation of Elastic Properties, Yield Stress and Ultimate Strength of Polycrystalline Metals to Their Melting and Evaporation Parameters With Account For Nano and Micro Structure”, Acta Mech., 229:12 (2018), 4863–4873
10. Akhmedov E.N., “Molybdenum Lattice Properties At High Pressure”, J. Phys. Chem. Solids, 121 (2018), 62–66