On the construction of a bias potential for atomic system simulation by the hyperdynamics method

On the construction of a bias potential for atomic system simulation by the hyperdynamics method Hyperdynamics is the method of accelerated molecular dynamics simulation based on lowering energy barriers while performing the dynamic simulation of a nano/atomic system. A system with reduced energy barriers between different states is obtained by changing the potential of interaction, namely, by constructing the so-called bias potential. An approach allowing a bias potential to be obtained is considered. To demonstrate this method, the hyperdynamics simulation of the diffusion of an atom, adsorbed on a 2D crystal surface, and a vacancy, located in its bulk, is carried out. The results are compared with relevant results obtained by molecular dynamics. It is shown that the hyperdynamics approach makes it possible to obtain statistical results, similar to those provided by molecular dynamics. This allows the accelerated simulation of atomic systems to be conducted with minor losses in the accuracy of results. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques Springer Journals

On the construction of a bias potential for atomic system simulation by the hyperdynamics method

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Publisher
Pleiades Publishing
Copyright
Copyright © 2017 by Pleiades Publishing, Ltd.
Subject
Materials Science; Surfaces and Interfaces, Thin Films
ISSN
1027-4510
eISSN
1819-7094
D.O.I.
10.1134/S1027451017030259
Publisher site
See Article on Publisher Site

Abstract

Hyperdynamics is the method of accelerated molecular dynamics simulation based on lowering energy barriers while performing the dynamic simulation of a nano/atomic system. A system with reduced energy barriers between different states is obtained by changing the potential of interaction, namely, by constructing the so-called bias potential. An approach allowing a bias potential to be obtained is considered. To demonstrate this method, the hyperdynamics simulation of the diffusion of an atom, adsorbed on a 2D crystal surface, and a vacancy, located in its bulk, is carried out. The results are compared with relevant results obtained by molecular dynamics. It is shown that the hyperdynamics approach makes it possible to obtain statistical results, similar to those provided by molecular dynamics. This allows the accelerated simulation of atomic systems to be conducted with minor losses in the accuracy of results.

Journal

Journal of Surface Investigation. X-ray, Synchrotron and Neutron TechniquesSpringer Journals

Published: Aug 24, 2017

References

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