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Inversion of dislocation-impurity interactions in α-Fe under magnetic state changes
Christian Doppler Laboratory for Digital material design guidelines for mitigation of alloy embrittlement, Materials Center Leoben Forschung GmbH, Vordernberger Straße 12, A-8700 Leoben, Austria, Vordernberger Straße 12.
Chair of Physical Metallurgy and Metallic Materials, Department of Materials Science, Montanuniversität Leoben, Roseggerstraße 12, A-8700 Leoben, Austria, Roseggerstraße 12.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Materials Center Leoben Forschung GmbH, Vordernberger Straße 12, A-8700 Leoben, Austria.ORCID iD: 0000-0002-3880-0965
National Center for Computational Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
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2025 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 266, article id 116766Article in journal (Refereed) Published
Abstract [en]

In this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2〈111〉 screw dislocations in α-Fe using 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.

Place, publisher, year, edition, pages
Elsevier BV , 2025. Vol. 266, article id 116766
Keywords [en]
Dislocation theory, Ferritic steels, Iron alloys, Magnetic properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-364146DOI: 10.1016/j.scriptamat.2025.116766ISI: 001501726200001Scopus ID: 2-s2.0-105005941220OAI: oai:DiVA.org:kth-364146DiVA, id: diva2:1964102
Note

QC 20250605

Available from: 2025-06-04 Created: 2025-06-04 Last updated: 2025-12-05Bibliographically approved

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Ruban, Andrei V.

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