Three embedded-atom method empirical potentials which had been validated for Fe–Cr alloys of various Cr concentrations were used to simulate, using molecular dynamics, Cr and Fe diffusion in Fe–12%Cr. The results were compared with experimental data. The best potential was then used for an initial quantitative evaluation of the slowing down of single interstitial atom diffusion, as governed by the presence of Cr in ferritic alloys.

Diffusivity of Solute Atoms, Matrix Atoms and Interstitial Atoms in Fe–Cr Alloys - a Molecular Dynamics Study. D.Terentyev, L.Malerba: Journal of Nuclear Materials, 2004, 329-333[2], 1161-5