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Calculation of self-diffusion coefficients in iron
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On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases) have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K) and pressure range (0-100 GPa), compare favorably well with experimental or theoretical ones when the uncertainties are considered.
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