Atomic Diffusion in -iron across the Curie Point: An Efficient and Transferable Ab Initio–Based Modeling Approach
Physical Review Letters, 2020•APS
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 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 …
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 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 …
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.
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