Abstract
Hillert's mean-field elastic prediction of the diffusivity of carbon in ferrite is regularly used to explain the experimental observation of slow diffusion of carbon in supersaturated ferrite. With increasing carbon supersaturation, the appropriateness of assuming that many-body carbon interactions can be ignored needs to be re-examined. In this work, we have sought to evaluate the limits of such mean-field predictions for activation barrier prediction by comparing such models with molecular dynamics simulations. The results of this analysis show that even at extremely high levels of supersaturation (up to 8 at% C), mean-field elasticity models can be used with confidence when the effects of carbon concentration on the energy of carbon at octahedral and tetrahedral sites are considered. The reasons for this finding and its consequences are discussed.
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