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Universal Algorithm for Reconstruction of Atomic Models of Noncrystalline Systems

  • Chemical Thermodynamics and Thermochemistry
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Abstract

A new algorithm is suggested for constructing models of noncrystalline substances from a known pair correlation function (PCF). The algorithm allows the models to be reconstructed for any temperature, including the vicinity of absolute zero. The algorithm compares the coordination numbers of the target and model PCFs for all distances of the PCF histogram. The coordination number comparison algorithm includes calculating, in each iteration, a correction to the pair force function and ensures the convergence of the process to the sought force function at which the PCF of the molecular dynamic (or static) model practically coincides with the target PCF. The algorithm makes it possible to attain a very small standard deviation of the model PCF from the target PCF (~0.01) at which the plots of the two functions are visually indistinguishable. Reconstructed force functions usually differ from the functions used in the construction of target models. This indicates nonuniqueness of the solution of the inverse problem of modeling.

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References

  1. R. Kaplow, T. A. Rowe, and B. L. Averbach, Phys. Rev. 168, 1068 (1968).

    Article  CAS  Google Scholar 

  2. O. A. Evdokimenko, A. S. Shteinberg, and V. P. Alekhin, Metallofizika 9 (15), 124 (1987).

    CAS  Google Scholar 

  3. D. K. Belashchenko, Crystallogr. Rep. 43, 733 (1998).

    Google Scholar 

  4. R. L. McGreevy and M. A. Howe, Annu. Rev. Mater. Sci. 22, 217 (1992).

    Article  CAS  Google Scholar 

  5. D. K. Belashchenko, Computer Simulation of Liquid and Amorphous Substances (MISIS, Moscow, 2005) [in Russian].

    Google Scholar 

  6. D. K. Belashchenko, Metally, No. 3, 136 (1989).

    Google Scholar 

  7. W. Schommers, Phys. Lett. A 43, 157 (1973).

    Article  CAS  Google Scholar 

  8. W. Schommers, Phys. Rev. A 28, 3599 (1983).

    Article  CAS  Google Scholar 

  9. R. L. Henderson, Phys. Lett. A 49, 197 (1974).

    Article  Google Scholar 

  10. J. T. Chayes and L. Chayes, J. Stat. Phys. 36, 471 (1984).

    Article  Google Scholar 

  11. L. Reatto, Philos. Mag. A 58, 37 (1988).

    Article  CAS  Google Scholar 

  12. L. Reatto, D. Levesque, and J. J. Weis, Phys. Rev. A 33, 3451 (1986).

    Article  CAS  Google Scholar 

  13. D. K. Belashchenko, Metally, No. 4, 101 (1998).

    Google Scholar 

  14. M. Canales, L. E. Gonzalez, and J. A. Padro, Phys. Rev. E 50, 3656 (1994).

    Article  CAS  Google Scholar 

  15. D. K. Belashchenko and K. D. Belashchenko, Rasplavy, No. 2, 32 (1989).

    Google Scholar 

  16. D. K. Belashchenko, Russ. J. Phys. Chem. A 78, 1423 (2004).

    Google Scholar 

  17. D. K. Belashchenko and B. R. Gelchinski, J. Non-Cryst. Solids 353, 3515 (2007).

    Article  CAS  Google Scholar 

  18. D. K. Belashchenko and M. I. Mendelev, Zh. Fiz. Khim. 69, 543 (1995).

    Google Scholar 

  19. V. A. Starukhin, D. K. Belashchenko, A. A. Mirzoev, and A. G. Vorontsov, Rasplavy, No. 3, 57 (2012).

    Google Scholar 

  20. D. K. Belashchenko and G. F. Syrykh, Inorg. Mater. 40, 483 (2004).

    Article  CAS  Google Scholar 

  21. D. K. Belashchenko, Fiz. Met. Metalloved. 60, 1076 (1985).

    Google Scholar 

  22. D. K. Belashchenko, Fiz. Met. Metalloved. 63, 665 (1987).

    CAS  Google Scholar 

  23. M. I. Mendelev, S. Han, D. J. Srolovitz, et al., Philos. Mag. A 83, 3977 (2003).

    Article  CAS  Google Scholar 

  24. H. M. Pak and M. Doyama, J. Fac. Eng. Tokyo Univ. B 30, 111 (1969).

    CAS  Google Scholar 

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Authors and Affiliations

  1. National University of Science and Technology “MISiS,”, Leninskii pr. 4, Moscow, 119049, Russia

    D. K. Belashchenko

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  1. D. K. Belashchenko
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Correspondence to D. K. Belashchenko.

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Original Russian Text © D.K. Belashchenko, 2016, published in Zhurnal Fizicheskoi Khimii, 2016, Vol. 90, No. 4, pp. 483–494.

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Belashchenko, D.K. Universal Algorithm for Reconstruction of Atomic Models of Noncrystalline Systems. Russ. J. Phys. Chem. 90, 707–717 (2016). https://doi.org/10.1134/S0036024416040038

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  • DOI: https://doi.org/10.1134/S0036024416040038

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