Predicting atomic diffusion in concentrated magnetic alloys: The case of paramagnetic Fe-Ni

Predicting atomic diffusion in concentrated magnetic systems is challenging due to thermal magnetic effects and complex magnetochemical interplay. We propose an efficient approach via kinetic Monte Carlo using ab initio parametrized models. We demonstrate its accuracy in the case of Fe-Ni alloys, where we successfully predict and explain the weak composition dependence of diffusion coefficients due to a compensation of distinct contributions of their constituents. The diffusion-behavior difference between the paramagnetic and the magnetic ground states is elucidated, evidencing the role of magnetic disorder.

Automated summary

We propose an efficient approach to predict atomic diffusion in concentrated magnetic systems using kinetic Monte Carlo with ab initio parametrized models. We successfully predict and explain the weak composition dependence of diffusion coefficients in Fe-Ni alloys, revealing the role of magnetic disorder in the difference between paramagnetic and magnetic ground states.