Berlin 2024 – scientific programme
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MA: Fachverband Magnetismus
MA 7: Bulk Magnetic Materials and Magnetic Particles/Clusters
MA 7.2: Talk
Monday, March 18, 2024, 09:45–10:00, EB 407
A magnetic C36 Laves phase in Co-Fe-Ta system — •Sergiu Arapan1, Pablo Nieves2, Jakub Šebesta3, Andrea Dzubinska4, Marian Reiffers5, and Dominik Legut1 — 1VŠB - Technical University of Ostrava, Czech Republic — 2University of Oviedo, Spain — 3Uppsala University, Sweden — 4University Pavol Jozef Safarik, Košice, Slovakia — 5University of Prešov, Slovakia
Modern computational tools that use a combination of electronic structure calculations, adaptive genetic algorithms, and machine learning data analysis, allow for an unprecedented prediction of new structures with desired physical properties. Yet, in many cases, no recipes are provided to synthesize them. In the case of a binary compound, we show a route to bring a theoretically predicted structure to a real material. In particular, we demonstrated the possibility to synthesize a C36 Laves phase (hP24 structure) with improved intrinsic magnetic properties in the Co-Fe-Ta system. Computational studies predict superior intrinsic magnetic properties for an experimentally not observed Fe2Ta C36 Laves phase. This phase, however, occur in the Co-Ta system, which suggests the possibility of the existence of a stable compound along the (Co1−xFex)2Ta path. Following this route, we computationally predict a stable C36 Laves phase with improved intrinsic magnetic properties for large Fe content, and successfully synthesize it experimentally. This approach is general and can be applied to identify a synthesis path for a predicted material with desired properties.
Keywords: permanent magnet; density functional calculations; structure prediction