Kinetic activation-relaxation technique

Laurent Karim Béland, Peter Brommer, Fadwa El-Mellouhi, Jean François Joly, Normand Mousseau

Research output: Contribution to journalArticle

77 Citations (Scopus)

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).

Original languageEnglish
Article number046704
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume84
Issue number4
DOIs
Publication statusPublished - 17 Oct 2011

Fingerprint

Activation
Kinetics
activation
Kinetic Monte Carlo
kinetics
Amorphous Silicon
Transition State
Self-learning
Elastic Deformation
Monte Carlo Algorithm
Sampling Methods
Annihilation
elastic deformation
Silicon
Defects
learning
amorphous silicon
interstitials
sampling
Demonstrate

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Statistics and Probability

Cite this

Kinetic activation-relaxation technique. / Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fadwa; Joly, Jean François; Mousseau, Normand.

In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 84, No. 4, 046704, 17.10.2011.

Research output: Contribution to journalArticle

Béland, Laurent Karim ; Brommer, Peter ; El-Mellouhi, Fadwa ; Joly, Jean François ; Mousseau, Normand. / Kinetic activation-relaxation technique. In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2011 ; Vol. 84, No. 4.
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