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A Method for the Parametrization of the Pairwise Interatomic Potential

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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.

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REFERENCES

  1. S. Zhen and G. J. Davies, Phys. Status Solidi A 78, 595 (1983). https://doi.org/10.1002/pssa.2210780226

    Article  ADS  Google Scholar 

  2. M. N. Magomedov, High Temp. 44, 513 (2006). https://doi.org/10.1007/s10740-006-0064-5

  3. M. N. Magomedov, Tech. Phys. 60, 1619 (2015). https://doi.org/10.1134/S1063784215110195

    Article  Google Scholar 

  4. E. N. Akhmedov, J. Phys. Chem. Solids 121, 62 (2018). https://doi.org/10.1016/j.jpcs.2018.05.011

    Article  ADS  Google Scholar 

  5. N. Sh. Gazanova, Appl. Solid State Chem. 3, 36 (2018). https://doi.org/10.18572/2619-0141-2018-3-4-36-40

    Article  Google Scholar 

  6. S. P. Kraminin and E. N. Ahmedov, J. Phys. Chem. Solids 135, 109108 (2019). https://doi.org/10.1016/j.jpcs.2019.109108

    Article  Google Scholar 

  7. E. N. Ahmedov, J. Phys.: Conf. Ser. 1348, 012002 (2019). https://doi.org/10.1088/1742-6596/1348/1/012002

    Article  Google Scholar 

  8. E. A. Moelwyn-Hughes, Physical Chemistry (Pergamon, London, 1961).

    Google Scholar 

  9. M. N. Magomedov, Phys. Solid State 45, 32 (2003). https://doi.org/10.1134/1.1537405

    Article  ADS  Google Scholar 

  10. Ch. Kittel, Introduction to Solid State Physics (Wiley, New York, 1976).

    MATH  Google Scholar 

  11. M. M. Shukla and N. T. Padial, Rev. Brasil. Fis. 3, 39 (1973). http://sbfisica.org.br/bjp/download/v03/v03a03.pdf.

  12. J. K. D. Verma, and M. D. Aggarwal, J. Appl. Phys. 46, 2841 (1975). https://doi.org/10.1063/1.322028

    Article  ADS  Google Scholar 

  13. V. E. Zinov’ev, Thermophysical Properties of Metals at High Temperatures, The Handbook (Metallurgiya, Moscow, 1989) [in Russian].

    Google Scholar 

  14. Physical Quantities, The Handbook, Ed. by I. S. Grigor’ev and E. Z. Meilikhov (Energoatomizdat, Moscow, 1991; CRC, Boca Raton, FL, 1996).

  15. A. Karbasi, S. K. Saxena, and R. Hrubiak, CALPHAD 35, 72 (2011). https://doi.org/10.1016/j.calphad.2010.11.007

    Article  Google Scholar 

  16. P. D. Desai, J. Phys. Chem. Ref. Data 16, 91 (1987). https://doi.org/10.1063/1.555794

    Article  ADS  Google Scholar 

  17. X. Huang, F. Li, Q. Zhou, Y. Meng, K. D. Litasov, X. Wang, B. Liu, and T. Cui, Sci. Rep. 6, 19923 (2016). https://doi.org/10.1038/srep19923

    Article  ADS  Google Scholar 

  18. V. Yu. Bodryakov, High Temp. 53, 643 (2015). https://doi.org/10.1134/S0018151X15040069

    Article  Google Scholar 

  19. L. A. Girifalco, Statistical Physics of Materials (Wiley, New York, 1973).

    Google Scholar 

  20. M. N. Magomedov, Crystallogr. Rep. 62, 480 (2017). https://doi.org/10.1134/S1063774517030142

    Article  ADS  Google Scholar 

  21. http://www.chem.msu.su/cgi-bin/tkv.pl.

  22. Thermal Constants of Substances, Reference Book, Ed. by V. P. Glushko (VINITI, Moscow, 1965–1982), Nos. 1–10 [in Russian].

  23. D. K. Belashchenko and O. I. Ostrovskii, Russ. J. Phys. Chem. A 85, 967 (2011). https://doi.org/10.1134/S0036024411060094

    Article  Google Scholar 

  24. J.-B. Gu, C.-J. Wang, W.-X. Zhang, B. Sun, G.‑Q. Liu, D.-D. Liu, and X.-D. Yang, Chin. Phys. B 25, 126103 (2016). https://doi.org/10.1088/1674-1056/25/12/126103

    Article  ADS  Google Scholar 

  25. S. I. Novikova, Thermal Expansion of Solids (Nauka, Moscow, 1974) [in Russian].

    Google Scholar 

  26. D. R. Wilburn and W. A. Bassett, Am. Mineral. 63, 591 (1978). https://pubs.geoscienceworld.org/msa/ammin/articleabstract/63/5-6/591/40926.

    Google Scholar 

  27. M. G. Pamato, I. G. Wood, D. P. Dobson, S. A. Hunt, and L. Voŏadlo, J. Appl. Crystallogr. 51, 470 (2018). https://doi.org/10.1107/S1600576718002248

    Article  Google Scholar 

  28. M. E. Straumanis and S. Zyszczynski, J. Appl. Crystallogr. 3, 1 (1970). https://doi.org/10.1107/s002188987000554x

    Article  Google Scholar 

  29. K. Wang and R. R. Reeber, Mater. Sci. Eng.: Rep. 23, 101 (1998). https://doi.org/10.1016/s0927-796x(98)00011-4

    Article  Google Scholar 

  30. V. Yu. Bodryakov, High Temp. 54, 316 (2016). https://doi.org/10.1134/S0018151X16030020

  31. V. Yu. Bodryakov, High Temp. 52, 840 (2014). https://doi.org/10.1134/S0018151X14040051

  32. Y. Shibazaki, K. Nishida, Y. Higo, M. Igarashi, M. Tahara, T. Sakamaki, H. Terasaki, Y. Shimoyama, S. Kuwabara, Y. Takubo, and E. Ohtani, Am. Mineral. 101, 1150 (2016). https://doi.org/10.2138/am-2016-5545

    Article  ADS  Google Scholar 

  33. M. N. Magomedov, The Study of Interatomic Interaction, Vacancy Formation and Self-Diffusion in Crystals (Fizmatlit, Moscow, 2010) [in Russian].

    Google Scholar 

  34. V. K. Kumikov and Kh. B. Khokonov, J. Appl. Phys. 54, 1346 (1983). https://doi.org/10.1063/1.332209

    Article  ADS  Google Scholar 

  35. Q. Jiang, H. M. Lu, and M. Zhao, J. Phys.: Condens. Matter 16, 521 (2004). https://doi.org/10.1088/0953-8984/16/4/001

    Article  ADS  Google Scholar 

  36. M. N. Magomedov, Tech. Phys. 55, 1382 (2010). https://doi.org/10.1134/S1063784210090240

    Article  Google Scholar 

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ACKNOWLEDGMENTS

The author expresses his gratitude to S.P. Kramynin, N.Sh. Gazanova, and Z.M. Surkhaeva for fruitful discussions and assistance during this study.

Funding

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.

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Authors and Affiliations

  1. Institute for Geothermal and Renewable Energy, Branch of the Joint Institute for High Temperatures, Russian Academy of Sciences, 367030, Makhachkala, Russia

    M. N. Magomedov

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Correspondence to M. N. Magomedov.

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Translated by O. Lotova

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Magomedov, M.N. A Method for the Parametrization of the Pairwise Interatomic Potential. Phys. Solid State 62, 1126–1131 (2020). https://doi.org/10.1134/S1063783420070136

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