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An accurate prediction of atomic diffusion in Fe alloys is challenging due tothermal magnetic excitations and magnetic transitions. We propose an effcientapproach to address these properties via Monte Carlo simulation, usingab-initio based effective interaction models. The temperature evolution ofself- and Cu diffusion coeffcients in alpha-iron are successfully predicted,particularly the diffusion acceleration around the Curie point, which requiresa quantum treatment of spins. We point out a dominance of magnetic disorderover chemical effects on diffusion in the very dilute systems.

Atomic diffusion in alpha-iron across the Curie point: an effcient and transferable ab-initio-based modelling approach