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Design of finite temperature materials properties enabled by digital concepts

  • Since the function of materials is controlled by properties and processes on the atomic scale, ab initio based high-throughput methods are valuable strategies in materials design. For computational efficiency, they are however often restriction to T=0K calculations, while many technologically relevant materials properties and thermodynamic stabilities change when going from low to high temperatures. On the other hand, the constantly increasing performance of digital tools for simulation and data-driven science enables more targeted material development including these kinds of finite-temperature effects. A flexible infrastructure, including data management and workflow solutions is required to make this symbiosis user-friendly efficient. Within this presentation, examples from ab initio thermodynamics for the design of phase stabilities in hard-magnetic alloys and defect-phases in advanced high-strength steels will be demonstrated. We will discuss physical concepts with a focus at theSince the function of materials is controlled by properties and processes on the atomic scale, ab initio based high-throughput methods are valuable strategies in materials design. For computational efficiency, they are however often restriction to T=0K calculations, while many technologically relevant materials properties and thermodynamic stabilities change when going from low to high temperatures. On the other hand, the constantly increasing performance of digital tools for simulation and data-driven science enables more targeted material development including these kinds of finite-temperature effects. A flexible infrastructure, including data management and workflow solutions is required to make this symbiosis user-friendly efficient. Within this presentation, examples from ab initio thermodynamics for the design of phase stabilities in hard-magnetic alloys and defect-phases in advanced high-strength steels will be demonstrated. We will discuss physical concepts with a focus at the impact of magnetic excitations. At the same time, the examples will be used to derive requirements and present solutions for a digital infrastructure. An outlook will be given to current strategies with the NDFI initiative NFDI-MatWerk.zeige mehrzeige weniger

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Metadaten
Autor*innen:Tilmann HickelORCiD
Koautor*innen:H. I. Sözen, O. Hegde, J. Neugebauer
Dokumenttyp:Vortrag
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2023
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.4 Materialinformatik
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Ab initio thermodynamics; Compositionally complex alloys; Digital Infrastructure; Hard magnets; Workflows
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialdesign
Veranstaltung:HetSys Seminar Warwick University
Veranstaltungsort:Warwick, UK
Beginndatum der Veranstaltung:16.01.2023
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:20.11.2023
Referierte Publikation:Nein
Eingeladener Vortrag:Nein
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