Tuesday, May 1, 2012

1204.6541 (Syed Islamuddin Shah et al.)

On-lattice Pattern Recognition Scheme for Self-learning Kinetic Monte
Carlo (SLKMC-II) Simulations
   [PDF]

Syed Islamuddin Shah, Giridhar Nandipati, Abdelkader Kara, Talat S. Rahman
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.
View original: http://arxiv.org/abs/1204.6541

No comments:

Post a Comment