CONDUCTIVITY IN THREE-DIMENSIONAL LATTICE MODELS WITH COMPETITIVE INTERACTION

UDC 531.19

  • Lasovsky Ruslan Nikolaevich –PhD (Physics and Mathematics), Associate Professor, Assistant Professor, the Department of Mechanics and Engineering. Belarusian State Technological University (13a, Sverdlova str., 220006, Minsk, Republic of Belarus). E-mail: lasovsky@tut.by

  • Groda Yaroslav Gennad’yevich – PhD (Physics and Mathematics), Associate Professor, Assistant Professor, the Department of Mechanics and Engineering. Belarusian State Technological University (13a, Sverdlova str., 220006, Minsk, Republic of Belarus). E-mail: groda@belstu.by

  • Gapanjuk Dmitry Vladimirovich – PhD (Physics and Mathematics), Vice-dean of the Chemical Technology and Engineering Faculty. Belarusian State Technological University (13a, Sverdlova str., 220006, Minsk, Republic of Belarus). E-mail: gapdm@mail.ru

  • Groda Nadezhda Georgievna – – head of laboratory, the Department of Physics. Belarusian State Technological University (13a, Sverdlova str., 220006, Minsk, Republic of Belarus). E-mail: gng@tut.by

DOI: https://doi.org/10.52065/2520-6141-2021-248-2-28-32

Key words: ionic conductor, grain boundary, Monte Carlo method, Ewald's summation, conductivity, charge distribution, activation energy.

For citation: Lasovsky R. N., Groda Ya. G., Gapanjuk D. V., Groda N. G. Conductivity in three-dimensional lattice models with competitive interaction. Proceedings of BSTU, issue 3, Physics and Mathematics. Informatics, 2021, no. 2 (248), pp. 28–32 (In Russian). DOI: https://doi.org/10.52065/2520-6141-2021-248-2-28-32.

Abstract

A three-dimensional lattice model of a ceramic ionic conductor containing a grain and an intergranular boundary is considered. The boundary is described by a layer with segregated immobile ions. The simulation of the described system using the Monte-Carlo kinetic method was performed. The Coulomb energy was determined by the Ewald summation for systems with a slab geometry. The dependences of the particles number passing through the boundary, which is proportional to the electric current, on the reciprocal temperature are determined. These dependences are typical for solid electrolytes. It was noted that an increase in the concentration of mobile ions, as well as an increase in the resistance of the grain boundary, leads to an increase in the activation energy, i.e. to reduce the lability of ions.

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References

  1. Berg E. J., Villevieille C., Streich D., Trabesinger S., Novák P. Rechargeable Batteries: Grasping for the Limits of Chemistry. Journ. Electrochem. Soc., 2015, vol. 162, no. 14, pp. A2468–A2475.
  2. Lasovsky R. N., Bokun G. S., Vikhrenko V. S. Сoncentration kinetics of intercalation systems. Russian Journal of Electrochemistry, 2010, vol. 46, no. 4, pp. 389–400.
  3. Lasovsky R. N. Bokun G. S., Vikhrenko V. S. Diagram approximation for nonequilibrium and inhomogeneous states of lattice systems. Trudy BGTU [Proceedings of BSTU], 2010, no. 6: Physics and Mathematics. Informatics, pp. 59–62 (In Russian).
  4. Groda Ya. G., Lasovsky R. N. Transport properties of lattice fluid with SALR potential on a simple square lattice. Zhyrnal BGU. Fizika [Journal of the Belarusian State University. Physics], 2021, no. 1, pp. 90–101 (In Russian).
  5. Bokun G. S. Lasovsky R. N., Vikhrenko V. S. Nanostructurization caused by first order phase transitions in systems with hopping dynamics. Solid State Ionics, 2013, vol. 251, pp. 51–54.
  6. Bokun G. S., Groda Y. G., Lasovsky R. N., Vikhrenko V. S. Unusual properties of a model of an intergrain boundary in solid oxide ceramic electrolytes. Solid State Ionics, 2017, vol. 302, pp. 25–29.
  7. Allen M. P., Tildesley D. J. Computer simulation of liquids. New York, Clarendon Press Publ., 1989. 385 p.
  8. Frenkel D., Smit B. Understanding Molecular Simulation. San Diego, Academic Press Publ., 2002. 638 p.
  9. Yeh C., Berkowitz M. L. Ewald summation for systems with slab geometry. J. Chem. Phys., 1999, vol. 111, pp. 3155–3162.
  10. Santos A., Girotto M., Levin Y. Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method. J. Chem. Phys., 2016, vol. 144, art. 144103.
08.09.2021