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

被引：27

作者：

Mousseau, Normand ^{[1
,2
]}

Beland, Laurent Karim ^{[5
]}

Brommer, Peter ^{[3
]}

El-Mellouhi, Fedwa ^{[6
,7
]}

Joly, Jean-Francois ^{[4
]}

Tsouaglo, Gawonou Kokou N' ^{[1
]}

Restrepo, Oscar ^{[1
,7
]}

Trochet, Mickael ^{[1
]}

机构：

[1] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada

[2] Univ Utrecht, Theoret Phys, Utrecht, Netherlands

[3] Univ Warwick, Ctr Predict Modelling, Sch Engn, Coventry CV4 7AL, W Midlands, England

[4] Carleton Univ, Ottawa, ON K1S 5B6, Canada

[5] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA

[6] Qatar Environm & Energy Res Inst, Doha, Qatar

[7] Texas A&M Univ Qatar, Doha, Qatar

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 100卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

Defects; Diffusion; Activated dynamics; Kinetic Monte Carlo; Self assembly; FINDING SADDLE-POINTS; IMPLANTED AMORPHOUS-SILICON; MONTE-CARLO; DIFFUSION MECHANISMS; MOLECULAR-DYNAMICS; SIMULATION; VACANCIES; CLUSTERS; SURFACE; STABILITY;

D O I：

10.1016/j.commatsci.2014.11.047

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：111 / 123

页数：13