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Study of the Activation Barrier of Crystallization of a Metastable Liquid Using Metadynamics

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Abstract

Crystallization of a weakly supercooled Lennard-Jones liquid has been investigated by molecular-dynamics simulation using metadynamics. The Steinhardt order parameter Q6 of a group of particles around a randomly chosen atom and the potential energy of the system are chosen as collective variables for metadynamics simulation of the phase transformation. A change in the values of collective variables above the activation crystallization barrier has been traced. The work of formation of a critical nucleus is estimated.

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ACKNOWLEDGMENTS

We are grateful to the Krasovskii Institute of Mathematics and Mechanics (Ural Branch of the Russian Academy of Sciences) for providing access to the Uran supercomputer for calculations.

Funding

This study was supported by the Russian Foundation for Basic Research, project no. 20-48-660027 r_a.

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Authors and Affiliations

  1. Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences, 620016, Yekaterinburg, Russia

    E. O. Rozanov, S. P. Protsenko & V. G. Baidakov

  2. Ural Federal University Named after the First President of Russia B.N. Yeltsin, 620002, Yekaterinburg, Russia

    E. O. Rozanov

Authors
  1. E. O. Rozanov
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  2. S. P. Protsenko
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  3. V. G. Baidakov
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Corresponding author

Correspondence to E. O. Rozanov.

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The authors declare that they have no conflict of interest.

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Translated by A. Sin’kov

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Rozanov, E.O., Protsenko, S.P. & Baidakov, V.G. Study of the Activation Barrier of Crystallization of a Metastable Liquid Using Metadynamics. Phys. Solid State 64, 22–25 (2022). https://doi.org/10.1134/S1063783422010176

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  • DOI: https://doi.org/10.1134/S1063783422010176

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