Direct simulation of resistivity recovery experiments in carbon-doped α-iron

We present the simulation of resistivity recovery experiments in carbon-doped α-iron over the whole range of temperatures investigated experimentally (from 77 to 600 K). The binding of carbon atoms with both vacancies and self-interstitial atoms has been investigated by density functional theory calculations. The results have then been used in two complementary kinetic models, event-based kinetic Monte Carlo and cluster dynamics, in order to achieve both accuracy and computational efficiency. We show that good agreement is obtained with experiments and that it is possible to identify the elemental mechanisms responsible for the recovery stages.