Kinetic activation-relaxation technique

Laurent Karim Béland, Peter Brommer, Fedwa El-Mellouhi, Jean-François Joly, and Normand Mousseau
Phys. Rev. E 84, 046704 – Published 17 October 2011

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).

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  • Received 23 June 2011

DOI:https://doi.org/10.1103/PhysRevE.84.046704

©2011 American Physical Society

Authors & Affiliations

Laurent Karim Béland1,*, Peter Brommer1,†, Fedwa El-Mellouhi2,‡, Jean-François Joly1,§, and Normand Mousseau1,∥

  • 1Département de Physique and Regroupement Québécois sur les Matériaux de Pointe (RQMP), Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec, Canada H3C 3J7
  • 2Science Program, Texas A&M at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar

  • *laurent.karim.beland@umontreal.ca
  • peter.brommer@umontreal.ca
  • fadwa.el_mellouhi@qatar.tamu.edu
  • §jean-francois.joly.1@umontreal.ca
  • normand.mousseau@umontreal.ca

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Issue

Vol. 84, Iss. 4 — October 2011

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