Inversion of Dislocation-Impurity Interactions in $\alpha$-Fe under Magnetic State Changes

In this work, we investigate the dislocation-impurity interaction energies and their profiles for various $\mathit{\text{3d}}$ elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in and around $1\mathrm{/}2⟨111⟩$ screw dislocations in $\alpha$-Fe using $\mathit{\text{ab}}\mathit{\text{initio}}$ 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.