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Data-Driven Design of Mechanically Hard Soft Magnetic High-Entropy Alloys
Tech Univ Darmstadt, Inst Mat Sci, Alarich Weiss Str 16, Darmstadt, Germany.
Tech Univ Darmstadt, Inst Mat Sci, Alarich Weiss Str 16, Darmstadt, Germany.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Egenskaper.
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2025 (Engelska)Ingår i: Advanced Science, E-ISSN 2198-3844, Vol. 12, nr 19Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The design and optimization of mechanically hard soft magnetic materials, which combine high hardness with magnetically soft properties, represent a critical frontier in materials science for advanced technological applications. To address this challenge, a data-driven framework is presented for exploring the vast compositional space of high-entropy alloys (HEAs) and identifying candidates optimized for multifunctionality. The study employs a comprehensive dataset of 1 842 628 density functional theory calculations, comprising 45 886 quaternary and 414 771 quinary equimolar HEAs derived from 42 elements. Using ensemble learning, predictive models are integrated to capture the relationships between composition, crystal structure, mechanical, and magnetic properties. This framework offers a robust pathway for accelerating the discovery of next-generation alloys with high hardness and magnetic softness, highlighting the transformative impact of data-driven strategies in material design.

Ort, förlag, år, upplaga, sidor
Wiley , 2025. Vol. 12, nr 19
Nyckelord [en]
density functional theory, high-entropy alloys, high-throughput calculations, machine learning, mechanically hard soft magnets
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Annan materialteknik
Identifikatorer
URN: urn:nbn:se:kth:diva-362798DOI: 10.1002/advs.202500867ISI: 001452564400001PubMedID: 40135718Scopus ID: 2-s2.0-105001594285OAI: oai:DiVA.org:kth-362798DiVA, id: diva2:1954667
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QC 20250425

Tillgänglig från: 2025-04-25 Skapad: 2025-04-25 Senast uppdaterad: 2025-06-03Bibliografiskt granskad

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Li, XiaoqingSchönecker, Stephan

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Li, XiaoqingSchönecker, StephanShen, Chen
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