DIFFUSION OF ADATOMS COMPARISON OF THE PATH PROBABILITY AND MONTE-CARLO METHOD FOR H FE(110)/

The tracer, D-t, and chemical, D-c, diffusion coefficients of hydrogen atoms adsorbed on Fe(110) are calculated for the disordered phase by means of the path probability method of Kikachi. The correlation funct ions, used for calculation of diffusion, are obtained by the cluster v ariation method for a lattice-gas model with repulsive nearest-neighbo r and one (of two) triple interactions, a set of interactions which gi ves a good fit to the experimental phase diagram. We also calculated t he concentration dependence oi D-t, D-c, and the correlation factor, f , by the Monte Carlo method to make the comparison between the path pr obability and Monte Carlo method in the calculation of the kinetic cha racteristics. (C) 1998 Elsevier Science B.V. All rights reserved.