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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
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: |
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| 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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