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J Chem Phys. 2007 Mar 7;126(9):094707.

Role of segregating impurities in grain-boundary diffusion.

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1
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, USA.

Abstract

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

PMID:
17362118
DOI:
10.1063/1.2672993
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