TY - JOUR
T1 - Kinetic activation-relaxation technique
AU - Béland, Laurent Karim
AU - Brommer, Peter
AU - El-Mellouhi, Fedwa
AU - Joly, Jean François
AU - Mousseau, Normand
PY - 2011/10/17
Y1 - 2011/10/17
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=80054950760&partnerID=8YFLogxK
U2 - 10.1103/PhysRevE.84.046704
DO - 10.1103/PhysRevE.84.046704
M3 - Article
AN - SCOPUS:80054950760
SN - 2470-0045
VL - 84
JO - Physical Review E
JF - Physical Review E
IS - 4
M1 - 046704
ER -