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.
@article{arxiv.1204.6541,
title = {Extended Pattern Recognition Scheme for Self-learning Kinetic Monte Carlo (SLKMC-II) Simulations},
author = {Syed Islamuddin Shah and Giridhar Nandipati and Abdelkader Kara and Talat S. Rahman},
journal= {arXiv preprint arXiv:1204.6541},
year = {2014}
}