Following atomistic kinetics on experimental timescales with the kinetic activation-relaxation technique

Normand Mousseau, Laurent Karim Béland, Peter Brommer, Fadwa El-Mellouhi, Jean Franc¸ois Joly, Gawonou Kokou N'Tsouaglo, Oscar Restrepo, Mickaël Trochet

Research output: Contribution to journalArticle

21 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)111-123
Number of pages13
JournalComputational Materials Science
Volume100
Issue numberPB
DOIs
Publication statusPublished - 1 Apr 2015

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Keywords

  • Activated dynamics
  • Defects
  • Diffusion
  • Kinetic Monte Carlo
  • Self assembly

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

Cite this

Mousseau, N., Béland, L. K., Brommer, P., El-Mellouhi, F., Joly, J. F., N'Tsouaglo, G. K., Restrepo, O., & Trochet, M. (2015). Following atomistic kinetics on experimental timescales with the kinetic activation-relaxation technique. Computational Materials Science, 100(PB), 111-123. https://doi.org/10.1016/j.commatsci.2014.11.047