One-dimensional diffusion: Discrepancy between exact results and Monte Carlo calculations

Abstract

The exact expression for the collective diffusion coefficient in one dimension, obtained by Payne and Kreuzer [Phys. Rev. B. 75, 115403 (2007)], is compared with Monte Carlo simulation. Different hopping kinetics are analyzed. For initial- and final-state interaction kinetics no anomalies are observed. However, for the so-called interaction kinetics where both initial- and final-state interactions are involved, it is shown that even when the transition rates satisfy the principle of detail balance, additional constraints are necessary to guarantee the diffusion of particles. These restrictions give rise to a phase diagram that determines the regions where the exact solution of the diffusion coefficient seem to be not physically sound. The Monte Carlo simulation allows us to analyze the mechanism of diffusion in these regions, where in some cases the simulation does not match the exact solution. A possible explanation is presented.