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 a Monte Carlo simulation, using ab initio–based effective interaction models. The temperature evolution of self- and Cu diffusion coefficients in -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.
- Received 20 November 2019
- Accepted 28 April 2020
DOI:https://doi.org/10.1103/PhysRevLett.124.215901
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