In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in and around 1/2⟨111⟩ screw dislocations in α-Fe using \textit{ab initio} methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.
@article{arxiv.2412.14920,
title = {Inversion of Dislocation-Impurity Interactions in $\alpha$-Fe under Magnetic State Changes},
author = {Franco Moitzi and Lorenz Romaner and Andrei V. Ruban and Swarnava Ghosh and Markus Eisenbach and Oleg E. Peil},
journal= {arXiv preprint arXiv:2412.14920},
year = {2025}
}