First-Principles Parameter Estimation for Dynamic Monte Carlo of a Lattice-Gas Model

  • S. J. Mitchell
  • S. Wang
  • P. A. Rikvold
  • G. Brown
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 89)

Abstract

We present preliminary results demonstrating how dynamic Monte Carlo transition rates for lateral diffusion can be found from quantum ab initio calculations. As an example, we consider the specific problem of Br electrosorption onto Ag(100), and we use density functional theory (DFT) to calculate the Br binding energy at the four-fold hollow, bridge, and on-top sites. From these energies, we develop a simplified corrugation potential. Using Langevin simulations, we analyze the motion of a single particle in this corrugation potential and study the transition rates between lattice-gas states. We further test the corrugation potential by comparing results of an off-lattice equilibrium simulation with the previous results for a lattice-gas model. We find that our DFT barrier estimates are consistent with a lattice-gas treatment of the statics and dynamics of the system.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • S. J. Mitchell
    • 1
  • S. Wang
    • 1
  • P. A. Rikvold
    • 1
  • G. Brown
    • 1
  1. 1.Center for Materials Research and Technology, and Department of Physics, School of Computational Science and Information TechnologyFlorida State UniversityTallahasseeUSA

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