Ab initio calculations of defects in Fe and dilute Fe-Cu alloys

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The Interaction of Dislocations and Hydrogen-vacancy Complexes and Its Importance for Deformation- induced Proto Nano-voids Formation in α-Fe (2015, methodology): “However, our simulations utilized a Va migration barrier of EmVa ¼ 0.64 eV from theoretical calculations (Domain and Becquart, 2002; Ramasubramaniam et al., 2009), which is a little higher than that of 0.55 eV reported in experiments (Vehanen et al., 1982).”
Multiscale modelling of defect kinetics in irradiated iron (2004, result): “The first results obtained for defect migration energies in iron, namely E V m , E I m and E I 2 m are indeed compatible with the above experiment”
Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys (2010, neutral): “[75,76].”