A Dynamical Mean Field Theory for the Study of Surface Diffusion Constants

Details A Dynamical Mean Field Theory for the Study of Surface Diffusion Constants A Dynamical Mean Field Theory for the Study of Surface Diffusion Constants

1997-02-26

arxiv.org/abs/cond-mat/9702233v1

Physics

Condensed Matter

Soft Condensed Matter

13 pages LaTeX and 6 PostScript figures, style files included. To appear in Surface Science Letters

Scientific paper

10.1016/S0039-6028(97)00005-8

We present a combined analytical and numerical approach based on the Mori projection operator formalism and Monte Carlo simulations to study surface diffusion within the lattice-gas model. In the present theory, the average jump rate and the susceptibility factor appearing are evaluated through Monte Carlo simulations, while the memory functions are approximated by the known results for a Langmuir gas model. This leads to a dynamical mean field theory (DMF) for collective diffusion, while approximate correlation effects beyond DMF are included for tracer diffusion. We apply our formalism to three very different strongly interacting systems and compare the results of the new approach with those of usual Monte Carlo simulations. We find that the combined approach works very well for collective diffusion, whereas for tracer diffusion the influence of interactions on the memory effects is more prominent.

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