Static and dynamic properties of the interstitial carbon atom and vacancy-carbon atom complexes in α-iron were modelled using a pair interatomic potential for the iron-carbon interaction and two different many-body potentials for the iron matrix. The diffusion parameters of an interstitial solute in iron were obtained by molecular dynamics simulation for the first time. The binding energy and migration energy of a vacancy-carbon complex were also obtained: the complex was immobile and had higher energy for dissociation than the carbon atom migration energy. The results were compared with ab initio calculations and experimental data from the literature. Experimental data on the recovery stages of electron-irradiated Fe-C were analysed using rate theory equations and found to be consistent with the ab initio calculations for diffusion of a vacancy and its interaction with carbon atoms.

Computer Simulation of Carbon Diffusion and Vacancy-Carbon Interaction in α-Iron. Tapasa, K., Barashev, A.V., Bacon, D.J., Osetsky, Y.N.: Acta Materialia, 2007, 55[1], 1-11