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.
Citation:
E. O. Rozanov, S. P. Protsenko, V. G. Baidakov, “Study of the activation barrier of metastable liquid crystallization by metadynamics”, Fizika Tverdogo Tela, 63:11 (2021), 1817–1820; Phys. Solid State, 64:1 (2022), 22–25
\Bibitem{RozProBai21}
\by E.~O.~Rozanov, S.~P.~Protsenko, V.~G.~Baidakov
\paper Study of the activation barrier of metastable liquid crystallization by metadynamics
\jour Fizika Tverdogo Tela
\yr 2021
\vol 63
\issue 11
\pages 1817--1820
\mathnet{http://mi.mathnet.ru/ftt7953}
\crossref{https://doi.org/10.21883/FTT.2021.11.51582.04s}
\elib{https://elibrary.ru/item.asp?id=46636893}
\transl
\jour Phys. Solid State
\yr 2022
\vol 64
\issue 1
\pages 22--25
\crossref{https://doi.org/10.1134/S1063783422010176}
Linking options:
https://www.mathnet.ru/eng/ftt7953
https://www.mathnet.ru/eng/ftt/v63/i11/p1817
This publication is cited in the following 2 articles:
O. S. Ivanova, I. S. Edelman, S. G. Ovchinnikov, A. Thakur, P. Thakur, A. L. Sukhachev, Yu. V. Knyazev, R. D. Ivantsov, M. S. Molokeev, “Effect of the cobalt concentration on the magnetic properties of Co$_{1-x}$Mg$_{x}$Fe$_2$O$_4$ nanocrystals”, JETP Letters, 119:2 (2024), 104–110
Neha, Vikas Tiwari, Soumya Mondal, Nisha Kumari, Tarak Karmakar, “Collective Variables for Crystallization Simulations─from Early Developments to Recent Advances”, ACS Omega, 8:1 (2023), 127