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Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique

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Mousseau, Normand, Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa, Joly, Jean-François, N’Tsouaglo, Gawonou Kokou, Restrepo, Oscar and Trochet, Mickaël (2015) Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique. Computational Materials Science, Volume 100 (Part B). pp. 111-123. doi:10.1016/j.commatsci.2014.11.047 ISSN 0927-0256.

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2014.11.047

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Abstract

The properties of materials, even at the atomic level, evolve on macroscopic time scales. Following this evolution through simulation has been a challenge for many years. For lattice-based activated diffusion, kinetic Monte Carlo has turned out to be an almost perfect solution. Various accelerated molecular dynamical schemes, for their part, have allowed the study on long time scale of relatively simple systems. There is still a need, however, for methods able to handle complex materials such as alloys and disordered systems. Here, we review the kinetic Activation–Relaxation Technique (k-ART), one of a handful of off-lattice kinetic Monte Carlo methods, with on-the-fly cataloging, that have been proposed in the last few years.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
Library of Congress Subject Headings (LCSH): Materials science, Molecular dynamics, Diffusion
Journal or Publication Title: Computational Materials Science
Publisher: Elsevier Science BV
ISSN: 0927-0256
Official Date: 1 April 2015
Dates:
DateEvent
1 April 2015Published
24 December 2014Available
21 November 2014Accepted
17 September 2014Submitted
Volume: Volume 100
Number: Part B
Page Range: pp. 111-123
DOI: 10.1016/j.commatsci.2014.11.047
Status: Peer Reviewed
Publication Status: Published
Reuse Statement (publisher, data, author rights): Special Issue on Advanced Simulation Methods
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 7 March 2016
Date of first compliant Open Access: 27 April 2016
Funder: Canada Research Chairs (CRC), Natural Sciences and Engineering Research Council of Canada (NSERC), Calcul Québec (CQ), United States. Department of Energy. Office of Basic Energy Sciences (OBES)

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