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Journal articles
Atomic diffusion in α-iron across the Curie point: an efficient 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 efficient approach to address these properties
via Monte Carlo simulation, using ab-initio based effective interaction models. The temperature
evolution of self- and Cu diffusion coefficients in α-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.
https://hal-cea.archives-ouvertes.fr/cea-02927614
Contributor : Contributeur Map Cea <>
Submitted on : Tuesday, September 1, 2020 - 6:02:12 PM
Last modification on : Saturday, October 10, 2020 - 3:07:38 AM
Contributor : Contributeur Map Cea <>
Submitted on : Tuesday, September 1, 2020 - 6:02:12 PM
Last modification on : Saturday, October 10, 2020 - 3:07:38 AM
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