Journal
PHYSICAL REVIEW LETTERS
Volume 124, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.124.215901
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Funding
- French-German ANR-DFG MAGIKID project
- Grand Equipement National de Calcul Intensif (GENCI) [A0070906020]
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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 a Monte Carlo simulation, using ab initio-based effective interaction models. The temperature evolution of self- and Cu diffusion coefficients 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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