Calculation of self-diffusion coefficients in iron

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 (alpha, delta, gamma and epsilon 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. (C) 2014 Author(s).