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Recent density functional theory (DFT) calculations by Foerst et al. havepredicted that vacancies in both low and high carbon steels have a carbon dimerbound to them. This is likely to change the thinking of metallurgists in thekinetics of the development of microstructures. While the notion of a C2molecule bound to a vacancy in Fe will potentially assume a central importancein the atomistic modeling of steels, neither a recent tight binding (TB) modelnor existing classical interatomic potentials can account for it. Here wepresent a new TB model for C in Fe, based on our earlier work for H in Fe,which correctly predicts the structure and energetics of the carbon dimer at avacancy in Fe. Moreover the model is capable of dealing with both concentratedand dilute limits of carbon in both bcc-Fe and fcc-Fe as comparisons with DFTshow. We use both DFT and TB to make a detailed analysis of the dimer and tocome to an understanding as to what governs the choice of its curiousorientation within the vacancy.

Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a new tight binding model