Inversion of Dislocation-Impurity Interactions in $α$-Fe under Magnetic State Changes
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arXiv
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| Format: | Preprint |
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2024
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| author | Moitzi, Franco Romaner, Lorenz Ruban, Andrei V. Ghosh, Swarnava Eisenbach, Markus Peil, Oleg E. |
| author_facet | Moitzi, Franco Romaner, Lorenz Ruban, Andrei V. Ghosh, Swarnava Eisenbach, Markus Peil, Oleg E. |
| contents | 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 $1/2\langle111\rangle$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_14920 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Inversion of Dislocation-Impurity Interactions in $α$-Fe under Magnetic State Changes Moitzi, Franco Romaner, Lorenz Ruban, Andrei V. Ghosh, Swarnava Eisenbach, Markus Peil, Oleg E. Materials Science 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 $1/2\langle111\rangle$ 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. |
| title | Inversion of Dislocation-Impurity Interactions in $α$-Fe under Magnetic State Changes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.14920 |