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Title: Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique

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 desire and need, however, for methods able to handle complex materials such as alloys and disordered systems. In this paper, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [6]
  1. Univ. of Montreal, Quebec (Canada). Dept. of Physics; Utrecht Univ. (Netherlands). Theoretical Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  3. Univ. of Warwick, Coventry (United Kingdom). School of Engineering. Centre for Predictive Modelling
  4. Qatar Environment and Energy Research Inst., Doha (Qatar); Texas A&M Univ. at Qatar, Doha (Qatar)
  5. Carleton Univ., Ottawa, ON (Canada)
  6. Univ. of Montreal, Quebec (Canada). Dept. of Physics
  7. Univ. of Montreal, Quebec (Canada). Dept. of Physics; Texas A&M Univ. at Qatar, Doha (Qatar)
Publication Date:
OSTI Identifier:
1265571
Grant/Contract Number:
AC05-00OR22725; NPRP 6‐863‐2‐355
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 100; Journal Issue: B; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Natural Sciences and Engineering Research Council of Canada (NSERC); Qatar National Research Fund (QNRF)
Contributing Orgs:
Univ. of Montreal, Quebec (Canada)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE Defects; Diffusion; Activated dynamics; Kinetic Monte Carlo; Self assembly