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arXiv · 1204.6541

Extended Pattern Recognition Scheme for Self-learning Kinetic Monte Carlo (SLKMC-II) Simulations

Syed Islamuddin Shah·Giridhar Nandipati·Abdelkader Kara·Talat S. Rahman
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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 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.

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Syed Islamuddin Shah, Giridhar Nandipati, Abdelkader Kara, Talat S. Rahman. 2012-05-03. Extended Pattern Recognition Scheme for Self-learning Kinetic Monte Carlo (SLKMC-II) Simulations. https://doi.org/10.1088/0953-8984%2F24%2F35%2F354004

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