%0 Journal Article
%T Extended Pattern Recognition Scheme for Self-learning Kinetic Monte Carlo (SLKMC-II) Simulations
%A Syed Islamuddin Shah
%A Giridhar Nandipati
%A Abdelkader Kara
%A Talat S. Rahman
%J Physics
%D 2012
%I arXiv
%R 10.1088/0953-8984/24/35/354004
%X 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 like 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 (M9) on M(111), where M = Cu, Ag or Ni.
%U http://arxiv.org/abs/1204.6541v3