The interaction of C atoms with a screw and an edge dislocation was modelled at an atomic scale using an empirical Fe–C interatomic potential based upon the embedded atom method and molecular statics simulations. Results of atomic simulations were compared with predictions of elasticity theory. It was shown that a quantitative agreement could be obtained between both modelling techniques as long as anisotropic elastic calculations were performed and both the dilatation and the tetragonal distortion induced by the C interstitial were considered. Using isotropic elasticity allowed the prediction of the main trends of the interaction, whereas considering only the interstitial dilatation will lead to a wrong interaction.

Dislocation Interaction with C in α-Fe - a Comparison between Atomic Simulations and Elasticity Theory. E.Clouet, S.Garruchet, H.Nguyen, M.Perez, C.S.Becquart: Acta Materialia, 2008, 56[14], 3450-60