title: Kinetic activation-relaxation technique.
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).
authors.affiliation: Département de Physique and Regroupement Québécois sur les Matériaux de Pointe, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec, Canada H3C 3J7. laurent.karim.beland@umontreal.ca
authors.forename: Laurent Karim
authors.initials: LK
authors.lastname: Béland
authors.forename: Peter
authors.initials: P
authors.lastname: Brommer
authors.forename: Fedwa
authors.initials: F
authors.lastname: El-Mellouhi
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Joly
authors.forename: Normand
authors.initials: N
authors.lastname: Mousseau