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Magnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics
- Steels are among the technologically and economically most relevant materials. Key innovations in important sectors of human society such as mobility, energy and safety, are currently based on alloying of Fe with other transition-metal elements such as Mn, Cr, or Co. Due to strong impacts and conceptual challenges related to magnetism, however, the fundamental understanding and the ability to computationally design these steels in high-throughput approaches lags behind other classes of alloys. In this article, we will provide a substantial review of the role of magnetism, magnetic excitations and transformations for alloy thermodynamics, point defects, interfaces and kinetics. This will be achieved by combining insights from different methods: Ab initio simulations have the advantage that the magnetic ground state is intrinsic part of the electronic minimization. Due to the coarsening of the many-electron structures and therewith magnetic interactions, tight-binding methods can handleSteels are among the technologically and economically most relevant materials. Key innovations in important sectors of human society such as mobility, energy and safety, are currently based on alloying of Fe with other transition-metal elements such as Mn, Cr, or Co. Due to strong impacts and conceptual challenges related to magnetism, however, the fundamental understanding and the ability to computationally design these steels in high-throughput approaches lags behind other classes of alloys. In this article, we will provide a substantial review of the role of magnetism, magnetic excitations and transformations for alloy thermodynamics, point defects, interfaces and kinetics. This will be achieved by combining insights from different methods: Ab initio simulations have the advantage that the magnetic ground state is intrinsic part of the electronic minimization. Due to the coarsening of the many-electron structures and therewith magnetic interactions, tight-binding methods can handle larger system sizes. Effective interaction models provide the freedom to exploit more sophisticated magnetic interactions. The performance of these methods in terms of magnetic properties of Fe alloys will be evaluated by providing state-of-the-art results for their sensitivity to magnetism. Furthermore, dedicated experiments will be discussed to complete the understanding of magnetic effects in Fe alloys and to validate the modeling strategy.…


| Autor*innen: | Tilmann HickelORCiD, S. Divinski, S. Starikov, F. Soisson, C. Mény, O. Hegde, M. Gerlitz, G. Magnifouet, A. Schneider, C. Barreteau, I. Mirebeau, V.T. Tran, G. Förster, A. Front, A. Egorov, G. Wilde, H. Amara, T. Hammerschmidt, M. Mrovec, V. Pierron-Bohnes, R. Drautz, C. Fu |
|---|---|
| Dokumenttyp: | Zeitschriftenartikel |
| Veröffentlichungsform: | Verlagsliteratur |
| Sprache: | Englisch |
| Titel des übergeordneten Werkes (Englisch): | International Journal of Materials Research |
| Jahr der Erstveröffentlichung: | 2025 |
| Organisationseinheit der BAM: | 6 Materialchemie |
| 6 Materialchemie / 6.4 Materialinformatik | |
| Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
| Verlag: | Walter de Gruyter GmbH |
| Jahrgang/Band: | 60 |
| Ausgabe/Heft: | 99 |
| Erste Seite: | 1 |
| Letzte Seite: | 14761 |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
| Freie Schlagwörter: | Defects; Density functional theory; Diffusion; Effective interaction models; Magnetic excitations; Tight-binding |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Materialdesign | |
| DOI: | 10.1515/ijmr-2023-0225 |
| URN: | urn:nbn:de:kobv:b43-634530 |
| ISSN: | 1862-5282 |
| Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
| Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
| Datum der Freischaltung: | 25.06.2025 |
| Referierte Publikation: | Ja |
| Datum der Eintragung als referierte Publikation: | 25.06.2025 |
| Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |


