In alloys, the different elements interacted with each other as well as with the various defects present: point defects or extended defects (stacking faults, dislocations, grain boundaries). These interactions were responsible for the elementary mechanisms governing the kinetics of the system, and they were among the key parameters to model the time evolution of the microstructure, under ageing or irradiation. Indeed the microstructure properties were directly linked to the chemical interactions between the different constituting elements, and these defects. Ab initio methods permitted the determination of properties such as defect formation, binding or migration energies. These crucial quantities could shed light on the various mechanisms involved in the evolution of the microstructure as well as be used as input for various models. Here, data obtained by ab initio calculation of point defects (vacancies and self-interstitial atoms, foreign interstitial defects (C, N, H and He) in different matrix element (Fe and Zr) as well as of some substitutional elements (Cu, Ni, Mn, Si, Cr and P…)) in body-centered cubic Fe were presented. When available, comparisons with experimental data were made in order to assess the validity of the results.

Ab initio Modelling of Defect Properties with Substitutional and Interstitials Elements in Steels and Zr Alloys. C.Domain: Journal of Nuclear Materials, 2006, 351[1-3], 1-19