Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory

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