A high-throughput and data-mining approach to predict new rare-earth free permanent magnets

Abstract

We present an application of a high-throughput search of new rare-earth free permanent magnets focusing on 3d-5d transition metal compounds. The search involved a part of the ICSD database (international crystallographic structural database), together with tailored search criteria and electronic structure calculations of magnetic properties. Our results suggest that it possible to find candidates for rare-earth free permanent magnets using a data-mining/data-filtering approach. The most promising candidates identified here are Pt${}_2$FeNi, Pt${}_2$FeCu, and W${}_2$FeB${}_2$. We suggest these materials to be a good platform for further investigations in the search of novel rare-earth free permanent magnets.

References in corpus (5)

• New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
• High throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
• Large Coercivity in Nanostructured Rare-earth-free MnxGa Films
• Large magnetic anisotropy predicted for rare-earth free Fe16-xCoxN2 alloys
• Magnetocrystalline anisotropy of Laves phase Fe${}_2$Ta${}_{1-x}$W${}_x$ from first principles - the effect of 3d-5d hybridisation

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• Magnetic hardness of hexagonal and orthorhombic Fe${}_3$C, Co${}_3$C, (Fe-Co)${}_3$C, and their alloys with boron, nitrogen, and transition metals: A first-principles study
• Structural transformation and magnetic properties of (Fe${}_{0.7}$Co${}_{0.3}$)${}_2$B alloys doped with 5$d$ elements: A combined first-principles and experimental study