Journal
PHILOSOPHICAL MAGAZINE
Volume 94, Issue 22, Pages 2487-2504Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2014.916426
Keywords
diffusion; simulation; theoretical; anisotropic properties
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Funding
- Australian Research Council (ARC)
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In this paper, an extended version of the matrix method is derived in order to address diffusion kinetics for the full anisotropic three-dimensional h. c. p. structure. It is shown that the diffusion anisotropy can be properly addressed with a model of 13 atom-vacancy frequencies which is an extended version of the well-known 5-frequency model for the f.c.c. lattice. Both tracer and phenomenological diffusion coefficients are calculated using this new approach. Extended Monte Carlo simulations are performed in order to cross-check some of the results of the matrix method. Applications of the proposed model to experimental diffusion data are discussed.
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