Anomalous diffusion in dilute solid solutions Original Research Article

Diffusion in metals and alloys encapsulates many different physical phenomena and a range of time and length scales, and consequently, a hierarchical combination of simulation methods is required to study diffusion. We develop such methods to study the role interaction among defects and diffusants, and local association effects, play in diffusion in metals. We use Fe impurity diffusion in Al as an example. Using recently developed, accurate, interatomic potentials for the Fe–Al system, we calculate migration energies for atom–vacancy exchange in a variety of local atomic configurations, using lattice statics methods. These are used in a kinetic Monte-Carlo framework to calculate diffusivities. Two different activation regimes are observed at temperatures above and below 550 K. We explain this anomalous, non-Arrhenius behavior of the diffusion activation energy in terms of the interaction among vacancies and Fe atoms, and local association/ordering effects.