We provide a substantial review of the role of magnetism, magnetic excitations and transformations in steels for alloy thermodynamics, point defects, interfaces and kinetics.
This paper was awarded the Best Paper Award of the Year 2026 given by the APDIC (Alloy Phase Diagram International Commission), see: https://www.apdic.info/index.php?id=567
Tilmann Hickel , Sergiy Divinski , Sergei Starikov , Frédéric Soisson , Christian Mény , Omkar Hegde , Marius Gerlitz , Gladice Magnifouet , Anton Schneider , Cyrille Barreteau , Isabelle Mirebeau , Van Truong Tran , Georg Daniel Förster , Alexis Front , Aleksei Egorov , Gerhard Wilde , Hakim Amara , Thomas Hammerschmidt , Matous Mrovec , Véronique Pierron-Bohnes , Ralf Drautz and Chu-Chun Fu
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 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.