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    <publishedYear>2025</publishedYear>
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    <language>eng</language>
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    <pageLast>14761</pageLast>
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    <edition/>
    <issue>99</issue>
    <volume>60</volume>
    <type>article</type>
    <publisherName>Walter de Gruyter GmbH</publisherName>
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    <title language="eng">Magnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics</title>
    <abstract language="eng">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.</abstract>
    <parentTitle language="eng">International Journal of Materials Research</parentTitle>
    <identifier type="issn">1862-5282</identifier>
    <identifier type="doi">10.1515/ijmr-2023-0225</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-634530</identifier>
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    <enrichment key="date_peer_review">25.06.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Tilmann Hickel</author>
    <author>S. Divinski</author>
    <author>S. Starikov</author>
    <author>F. Soisson</author>
    <author>C. Mény</author>
    <author>O. Hegde</author>
    <author>M. Gerlitz</author>
    <author>G. Magnifouet</author>
    <author>A. Schneider</author>
    <author>C. Barreteau</author>
    <author>I. Mirebeau</author>
    <author>V.T. Tran</author>
    <author>G. Förster</author>
    <author>A. Front</author>
    <author>A. Egorov</author>
    <author>G. Wilde</author>
    <author>H. Amara</author>
    <author>T. Hammerschmidt</author>
    <author>M. Mrovec</author>
    <author>V. Pierron-Bohnes</author>
    <author>R. Drautz</author>
    <author>C. Fu</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Magnetic excitations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Defects</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Diffusion</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density functional theory</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Tight-binding</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Effective interaction models</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.4 Materialinformatik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
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