Abstract:
Drawbacks of some methods known from the literature for determining four parameters of the Mie–Lennard-Jones pairwise interatomic potential as applied to crystals are pointed out. A new method for parametrization of the potential by thermoelastic properties of the crystal is proposed. The method determines the parameters by the best agreement of the calculated values with experimental data such as (1) the sublimation energy of the crystal at the zero values of the temperature (T = 0 K) and pressure (P = 0), (2) the thermal expansion coefficient and the isothermal modulus of elasticity measured at P = 0 and T = 300 K, and (3) the dependence of the isotherm curve T = 300 K of the equation of state on the volume P(300 K, V). The method was verified for iron and gold and showed good results. Further, the proposed method was applied to determine the parameters of the interatomic potential for refractory metals, viz., Nb, Ta, Mo, and W. The results obtained also allowed for more accurate determination of the sublimation energy, the Debye temperature, and the surface energy of the above metals.
Keywords:
interatomic potential, state equation, thermal expansion, surface energy.
This work was supported by the Russian Foundation for Basic Research, project no. 18-29-11013_mk and Program no. 6 of the Presidium of the Russian Academy of Sciences, project no. 2-13.
Citation:
M. N. Magomedov, “A method for the parametrization of the pairwise interatomic potential”, Fizika Tverdogo Tela, 62:7 (2020), 998–1003; Phys. Solid State, 62:7 (2020), 1126–1131
\Bibitem{Mag20}
\by M.~N.~Magomedov
\paper A method for the parametrization of the pairwise interatomic potential
\jour Fizika Tverdogo Tela
\yr 2020
\vol 62
\issue 7
\pages 998--1003
\mathnet{http://mi.mathnet.ru/ftt8364}
\crossref{https://doi.org/10.21883/FTT.2020.07.49462.026}
\elib{https://elibrary.ru/item.asp?id=43800517}
\transl
\jour Phys. Solid State
\yr 2020
\vol 62
\issue 7
\pages 1126--1131
\crossref{https://doi.org/10.1134/S1063783420070136}
Linking options:
https://www.mathnet.ru/eng/ftt8364
https://www.mathnet.ru/eng/ftt/v62/i7/p998
This publication is cited in the following 10 articles:
Murat Tiryakioğlu, Alexander E. Mayer, “On estimating the intrinsic surface tension of liquid aluminum and its temperature coefficient”, J Mater Sci, 59:27 (2024), 12781
A. A. Sokurov, S. S. Rekhviashvili, “Noncovalent Interaction of Carbon, Silicon, and Germanium Atoms”, Russ. J. Phys. Chem. B, 18:5 (2024), 1241
M.N. Magomedov, “Dependencies of the parameters of vacancy formation and self-diffusion in a single-component crystal on temperature and pressure”, Journal of Physics and Chemistry of Solids, 165 (2022), 110653
S.P. Kramynin, “Theoretical study of concentration and size dependencies of the properties of Mo–W alloy”, Solid State Sciences, 124 (2022), 106814
M.N. Magomedov, “Study of properties of fcc-Au-Fe alloys in macro- and nano-crystalline states under various P-T-conditions”, Journal of Physics and Chemistry of Solids, 151 (2021), 109905
M. Yu. Semenov, I. P. Korolev, V. Arestov, “Deriving Morse Pair Potentials for Nickel and Cobalt, Based on the Grüneisen Parameter and Refined Values of Atomic Compressibility”, Bull. Russ. Acad. Sci. Phys., 85:7 (2021), 728
M.N. Magomedov, “Changes in the structure of the Au–Fe alloy with a change in the concentration and with a decrease of the nanocrystal size”, Solid State Sciences, 120 (2021), 106721
M. N. Magomedov, “Temperature and pressure dependences of the surface energy for a macro- and nanocrystal”, Phys. Solid State, 63:10 (2021), 1465–1479
M. N. Magomedov, “Changes in the properties of iron during BCC-FCC phase transition”, Phys. Solid State, 63:2 (2021), 215–222
M. N. Magomedov, “Study of properties of gold–iron alloy in the macro- and nanocrystalline states under different $P$–$T$ conditions”, Phys. Solid State, 62:12 (2020), 2280–2292
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