The impact of segregating impurities on grain-boundary diffusion was investigated using a kinetic Monte Carlo simulation of boundary transport on a lattice that was appropriate for both slab and pipe geometries. More specifically, the grain-boundary diffusivity was determined as a function of impurity concentration using an analog of the experimental sectioning method. The retardation of diffusion that resulted from segregation was interpreted in terms of site-blocking models that reflect the local free volume available to a diffusing tracer.

Role of Segregating Impurities in Grain-Boundary Diffusion. P.Kansuwan, J.M.Rickman: Journal of Chemical Physics, 2007, 126[9], 094707 (7pp)