Title
Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations
Abbreviated Journal Title
J. Comput. Phys.
Keywords
Self learning; Off lattice; Kinetic Monte Carlo; Pattern recognition; Surface diffusion; Thin film growth; EPITAXIAL-GROWTH; MOLECULAR-DYNAMICS; DIFFUSION; SURFACES; CU(100); GE; CU; Computer Science, Interdisciplinary Applications; Physics, Mathematical
Abstract
We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, space around a central atom is divided into 3D rectangular boxes. The dimensions and the number of 3D boxes are determined by the accuracy with which a process needs to be identified and a process is described as the central atom moving to a neighboring vacant box accompanied by the motion of any other atom or atoms in its surrounding boxes. As a test of this method to we apply it to examine the decay of 3D Cu islands on the Cu(100) and to the surface diffusion of a Cu monomer and a dimer on Cu(111) and compare the results and computational efficiency to those available in the literature. (C) 2012 Elsevier Inc. All rights reserved.
Journal Title
Journal of Computational Physics
Volume
231
Issue/Number
9
Publication Date
1-1-2012
Document Type
Article
Language
English
First Page
3548
Last Page
3560
WOS Identifier
ISSN
0021-9991
Recommended Citation
"Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations" (2012). Faculty Bibliography 2010s. 3067.
https://stars.library.ucf.edu/facultybib2010/3067
Comments
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