Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations

JOURNAL OF COMPUTATIONAL PHYSICS

卷:231

Article

Nandipati, Giridhar¹  Kara, Abdelkader¹  Shah, Syed Islamuddin¹  Rahman, Talat S.¹ 

[1] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

关键词: Self learning;    Off lattice;    Kinetic Monte Carlo;    Pattern recognition;    Surface diffusion;    Thin film growth;   

DOI  :  10.1016/j.jcp.2011.12.029

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

Free