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Diffusion in concentrated lattice gases. V. Particles with repulsive nearest-neighbor interaction on the face-centered-cubic lattice

Ryszard Kutner 1,  Kurt Binder 3,  Klaus W. Kehr 2

1. Faculty of Physics, University of Warsaw (FPUW), Pasteura 5, Warsaw 02-093, Poland
2. Institut fur Festkoerperforschungs, Forschungszentrum Jülich (FZJ), Wilhelm-Johnen-Straße, Jülich 52428, Germany
3. Johannes Gutenberg Universität, Staudingerweg 9, Mainz 55128, Germany

Abstract
The diffusion of particles in concentrated lattice gases is studied by Monte Carlo methods, assuming a fcc lattice with repulsive nearest-neighbor interaction. Particular attention is paid to the influence of ordering on the diffusion properties, since the model has ordered superstructures at low temperatures T near the stoichiometric concentrations c=14, 12, and 34   .  Both the self-diffusion of tagged particles and the collective diffusion by which concentration fluctuations decay are obtained. In the ordered regions both diffusivities are rather small due to a strong decrease of the effective jump rate of the particles. The correlation factor f(T,c)   for self-diffusion has a pronounced non-monotonic concentration dependence for low temperatures. This is interpreted by reducing the problem near T=0   and the limits c→14−,12− to an effective single-vacancy problem, and c→14+,12+to an effective single-particle problem. Other lattices are briefly discussed.

Physical Review B 28, 1846 (1983).

 

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Presentation: Article at Econophysics group of Ryszard Kutner, by Ryszard Kutner
See On-line Journal of Econophysics group of Ryszard Kutner

Submitted: 2016-03-08 23:09
Revised:   2016-03-08 23:17