期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 100, 期 -, 页码 111-123出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2014.11.047
关键词
Defects; Diffusion; Activated dynamics; Kinetic Monte Carlo; Self assembly
资金
- Canada Research Chairs program
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Qatar National Research Fund (QNRF) through the National Priorities Research Program [NPRP 6-863-2-355]
- Center for Defect Physics
- Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences
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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