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Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics

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Abstract

In our work we discuss features of atomic jump simulation. Then we present a new approach (approach of natural thermostat) that fully takes into account the fluctuating character of atomic jumps at the constant temperature Molecular Dynamics (MD) simulation. In addition the combination of MD and modified method of MS allowed within this model to take into account thermal expansion of the lattice and long-range elastic displacement of the atoms in the vicinity of defects. With the developed model, we study features of atom diffusion in iron by vacancy mechanism at different temperatures using a many-body potential. Migration energy and pre-exponential factor are obtained and a comparison of the calculated diffusion parameters with the results of the work of other authors who used various modelling methods is carried out. We then developed our approach to take into account the effect of pressure on diffusion jumps of atoms. This made it possible to calculate the temperature dependence of the migration volume.

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Acknowledgments

This work was supported by Competitiveness Growth Program of the Federal Autonomous Educational Institution of Higher Education National Research Nuclear University MEPhI (Moscow Engineering Physics Institute).

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Authors and Affiliations

  1. Astronomical Institute of the Uzbek Academy of Sciences, 33, Astronomicheskaya str, Tashkent, Uzbekistan, 100052

    M. A. Boboqambarova

  2. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), 31, Kashirskoe shosse, 115409, Moscow, Russia

    A. V. Nazarov

  3. Institute for Theoretical and Experimental Physics named by A.I. Alikhanov of NRC “Kurchatov Institute”, 25 Bolshaya Cheremushkinskaya str., 117218, Moscow, Russia

    A. V. Nazarov

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  1. M. A. Boboqambarova
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  2. A. V. Nazarov
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Correspondence to A. V. Nazarov.

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Boboqambarova, M.A., Nazarov, A.V. Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics. MRS Advances 7, 689–694 (2022). https://doi.org/10.1557/s43580-022-00307-1

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  • DOI: https://doi.org/10.1557/s43580-022-00307-1

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