Atomic diffusion in α-iron across the Curie point: an efficient and transferable ab-initio-based modelling approach - Archive ouverte HAL Access content directly
Journal Articles Physical Review Letters Year : 2020

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

(1) , (1) , (1) , (2)
1
2

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.
Fichier principal
Vignette du fichier
schne1.pdf (612.1 Ko) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

cea-02927614 , version 1 (10-11-2020)

Identifiers

Cite

Anton Schneider, Chu Chun Fu, Frédéric Soisson, Cyrille Barreteau. Atomic diffusion in α-iron across the Curie point: an efficient and transferable ab-initio-based modelling approach. Physical Review Letters, 2020, 124, pp.215901. ⟨10.1103/PhysRevLett.124.215901⟩. ⟨cea-02927614⟩
78 View
71 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More