Abstract:
An approach to constructing a biased potential for hyperdynamic simulation of atomic systems is considered. Using this approach, the diffusion of an atom adsorbed on the surface of a two-dimensional crystal and a vacancy in the bulk of the crystal are simulated. The influence of the variation in the potential barriers due to thermal vibrations of atoms on the results of calculations is discussed. It is shown that the bias of the potential in the hyperdynamic simulation makes it possible to obtain statistical samples of transitions of atomic systems between states, similar to those given by classical molecular dynamics. However, hyperdynamics significantly accelerates computations in comparison with molecular dynamics in the case of temperature-activated transitions and the associated processes in atomic systems.
Citation:
E. V. Duda, G. V. Kornich, “Method for construction of a biased potential for hyperdynamic simulation of atomic systems”, Fizika Tverdogo Tela, 59:10 (2017), 1879–1884; Phys. Solid State, 59:10 (2017), 1900–1905
\Bibitem{DudKor17}
\by E.~V.~Duda, G.~V.~Kornich
\paper Method for construction of a biased potential for hyperdynamic simulation of atomic systems
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 10
\pages 1879--1884
\mathnet{http://mi.mathnet.ru/ftt9416}
\crossref{https://doi.org/10.21883/FTT.2017.10.44953.418}
\elib{https://elibrary.ru/item.asp?id=30108713}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 10
\pages 1900--1905
\crossref{https://doi.org/10.1134/S1063783417100134}
Linking options:
https://www.mathnet.ru/eng/ftt9416
https://www.mathnet.ru/eng/ftt/v59/i10/p1879
This publication is cited in the following 3 articles:
Dmytro Shyrokorad, Grygoriy Kornich, Alexander Goncharov, Ivan Kolinko, “Fusion features of monocomponent parts in Janus-like nanoscale clusters under impacts of low- and ultra-low-energy Ar
13
and Ar projectiles”, Molecular Simulation, 2024, 1
Alexander Goncharov, Andrii Yunda, Ivan Kolinko, Grygoriy Kornich, Dmytro Shyrokorad, “Modeling the Deposition of Thin Films of Transition Metal Nitrides”, Coatings, 13:12 (2023), 2035
E. V. Duda, G. V. Kornich, “Hyperdynamics Simulation of the Diffusion of a Vacancy in a Crystal”, J. Synch. Investig., 14:6 (2020), 1205