Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations

J Phys Condens Matter. 2012 Sep 5;24(35):354004. doi: 10.1088/0953-8984/24/35/354004. Epub 2012 Aug 16.

Abstract

We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and top-layer substrate atoms around it into hexagonal rings. As the simulation progresses, all possible processes, including those such as shearing, reptation and concerted gliding, which may involve fcc-fcc, hcp-hcp and fcc-hcp moves are automatically found, and their energetics calculated on the fly. In this article we present the results of applying this new pattern recognition scheme to the self-diffusion of 9-atom islands (M(9)) on M(111), where M = Cu, Ag or Ni.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.