This article is cited in 2 papers

XXI All-Russian School-Seminar on Condensed Matter Physics (SPFKS-21), Yekaterinburg, March 18-25, 2021
Phase transitions

Study of the activation barrier of metastable liquid crystallization by metadynamics

E. O. Rozanov^ab, S. P. Protsenko^a, V. G. Baidakov<sup>a

a</sup> Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, Russia
^b Ural Federal University named after the First President of Russia B. N. Yeltsin, Yekaterinburg, Russia

Abstract: The crystallization of Lennard-Jones fluid under weak supercooling was studied in molecular dynamics simulation with the metadynamics method. The Steinhardt parameter $\mathcal Q_6$ for a group of particles around a random atom and the system's potential energy were chosen to describe phase transition. The change in collective variables was observed in the process of overcoming the activation barrier of crystallization. The critical nucleus formation data were obtained.

Keywords: metadynamics, Lennard-Jones fluid, metastability, activation barrier.

Received: 08.07.2021
Revised: 13.07.2021
Accepted: 16.07.2021

DOI: 10.21883/FTT.2021.11.51582.04s

 English version: Physics of the Solid State, 2022, 64:1, 22–25

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