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Kinetic activation-relaxation technique
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Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa, Joly, Jean-François and Mousseau, N. (Normand) (2011) Kinetic activation-relaxation technique. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 84 . Article number 046704. doi:10.1103/PhysRevE.84.046704 ISSN 1539-3755.
An open access version can be found in:
Official URL: http://link.aps.org/doi/10.1103/PhysRevE.84.046704
Abstract
We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe, and structural relaxation in a-Si (amorphous silicon).
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Journal or Publication Title: | Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 1539-3755 | ||||||
Official Date: | 17 October 2011 | ||||||
Dates: |
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Volume: | Volume 84 | ||||||
Article Number: | Article number 046704 | ||||||
DOI: | 10.1103/PhysRevE.84.046704 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Open Access Version: |
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