Following atomistic kinetics on experimental timescales with the kinetic Activation-Relaxation Technique

N Mousseau and LK Beland and P Brommer and F El-Mellouhi and JF Joly and GKN Tsouaglo and O Restrepo and M Trochet, COMPUTATIONAL MATERIALS SCIENCE, 100, 111-123 (2015).

DOI: 10.1016/j.commatsci.2014.11.047

The properties of materials, even at the atomic level, evolve on macroscopic time scales. Following this evolution through simulation has been a challenge for many years. For lattice-based activated diffusion, kinetic Monte Carlo has turned out to be an almost perfect solution. Various accelerated molecular dynamical schemes, for their part, have allowed the study on long time scale of relatively simple systems. There is still a need, however, for methods able to handle complex materials such as alloys and disordered systems. Here, we review the kinetic Activation-Relaxation Technique (k-ART), one of a handful of off-lattice kinetic Monte Carlo methods, with on-the-fly cataloging, that have been proposed in the last few years. (C) 2014 Elsevier B.V. All rights reserved.

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