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

Abstract

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

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Cited by in corpus (6)

• Ab-initio based models for temperature-dependent magneto-chemical interplay in bcc Fe-Mn alloys
• Magnetochemical effects on phase stability and vacancy formation in fcc Fe-Ni alloys
• Effective interaction model for coupled magnetism and phase stability in bcc Fe-Co systems
• Effects of magnetic excitations and transitions on vacancy formation: cases of fcc Fe and Ni compared to bcc Fe
• Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model
• External magnetic field suppression of carbon diffusion in iron