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Simulation of Molecular-Dynamics Processes in 2D and 3D Crystalline Structures

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Abstract

We report on the results of mathematical simulation of molecular-dynamics processes in 2D and 3D crystalline structures using the Lennard–Jones potential in the MatLab software package. In the theoretical part, differential equations for simulation, their initial and boundary conditions, as well as the difference approximation are described. As the method of simulation, we have chosen the principle of molecular-dynamics simulation using one of pair potentials. In the part devoted to applications, we have simulated the chaotic motion (displacement) of atoms in 2D and 3D crystal lattices. The distribution over the calculation cell and the emergence of atoms beyond its limits are demonstrated. The relation between the binding energies in real metals and in the calculation model is determined. The interaction potential is calculated and turned out to be positive. The amplitude, phase, and frequency characteristics that have passed through the stability test have been obtained.

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Funding

This study was supported by the Russian Science Foundation (project no. 22-22-00810, https://rscf.ru/en/project/22-22-00810/).

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Authors and Affiliations

  1. Ammosov North-East Federal University, Polytechnic Institute (Branch), 678170, Mirny, Russia

    A. S. Semenov, M. N. Semenova & Yu. V. Bebikhov

  2. Institute of Molecule and Crystal Physics, Ufa Federal Research Center, Russian Academy of Sciences, 450054, Ufa, Russia

    M. V. Khazimullin

Authors
  1. A. S. Semenov
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  2. M. N. Semenova
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  3. Yu. V. Bebikhov
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  4. M. V. Khazimullin
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Correspondence to A. S. Semenov.

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The authors declare that there is no conflicts of interest.

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Translated by N. Wadhwa

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Semenov, A.S., Semenova, M.N., Bebikhov, Y.V. et al. Simulation of Molecular-Dynamics Processes in 2D and 3D Crystalline Structures. Tech. Phys. 67, 538–542 (2022). https://doi.org/10.1134/S1063784222070131

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  • DOI: https://doi.org/10.1134/S1063784222070131

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