Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe–Cr alloys: a molecular dynamics study

Three embedded atom method (EAM) empirical potentials recently fitted and validated for Fe–Cr alloys of different Cr concentrations are used to simulate by molecular dynamics (MD) Cr and Fe diffusion in Fe–12%Cr. The results are compared with experimental data. The most adequate potential of the three is then used for a first quantitative evaluation of the slowing down of single interstitial atom diffusion determined by the presence of Cr in ferritic alloys. The results are discussed through comparison with previously published work on self-interstitial atom (SIA) diffusion in Fe.