On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments

Atomistic simulations have been used to characterize the mobility of single self interstitial atoms (SIAs) in Fe–Cr alloys of different compositions. Density functional theory (DFT) results concerning the interaction energies between an SIA and Cr atoms in different configurations and relative positions have been extended to concentrated alloys by using an empirical potential (EP). This EP, fitted to a set of DFT data so as to provide a correct heat of mixing and point defect features, has been further validated. Static calculations using the EP allowed the existence of configuration traps for SIAs to be identified and their strength and concentration to be assessed. Dynamic simulations were used to estimate the diffusion coefficient of the SIA, as well as to characterize the primary damage state after low-temperature electron irradiation (1–5 MeV), in Fe–Cr alloys of different Cr content. The results correlate with available experimental data and provide a qualitative and partially also quantitative explanation for the observed differences in the resistivity recovery stages in diluted and concentrated Fe–Cr alloys of different composition.