Kinetic activation-relaxation technique

An off-lattice self-learning kinetic Monte Carlo algorithm

Fadwa El-Mellouhi, Normand Mousseau, Laurent J. Lewis

Research output: Contribution to journalArticle

86 Citations (Scopus)

Abstract

Many materials science phenomena are dominated by activated diffusion processes and occur on time scales that are well beyond the reach of standard molecular-dynamics simulations. Kinetic Monte Carlo (KMC) schemes make it possible to overcome this limitation and achieve experimental time scales. However, most KMC approaches proceed by discretizing the problem in space in order to identify, from the outset, a fixed set of barriers that are used throughout the simulations, limiting the range of problems that can be addressed. Here, we propose a flexible approach-the kinetic activation- relaxation technique (k -ART)-which lifts these constraints. Our method is based on an off-lattice, self-learning, on-the-fly identification and evaluation of activation barriers using ART and a topological description of events. Using this method, we demonstrate that elastic deformations are determinant to the diffusion kinetics of vacancies in Si and are responsible for their trapping.

Original languageEnglish
Article number153202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number15
DOIs
Publication statusPublished - 7 Oct 2008
Externally publishedYes

Fingerprint

learning
Chemical activation
activation
Kinetics
kinetics
elastic deformation
Elastic deformation
Materials science
materials science
determinants
Vacancies
Molecular dynamics
simulation
trapping
molecular dynamics
evaluation
Computer simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Kinetic activation-relaxation technique : An off-lattice self-learning kinetic Monte Carlo algorithm. / El-Mellouhi, Fadwa; Mousseau, Normand; Lewis, Laurent J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 78, No. 15, 153202, 07.10.2008.

Research output: Contribution to journalArticle

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