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Dresden 2020 – scientific programme

The DPG Spring Meeting in Dresden had to be cancelled! Read more ...

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MA: Fachverband Magnetismus

MA 50: Permanent Magnets

MA 50.3: Talk

Thursday, March 19, 2020, 15:30–15:45, HSZ 101

Computational screening of Fe-Ta magnetic phases — •Sergiu Arapan1, Pablo Nieves1, Heike C. Herper2, and Dominik Legut11IT4Innovations, VŠB - Technical University of Ostrava, 17. listopadu 15, 70833 Ostrava-Poruba, Czech Republic — 2Department of Physics and Astronomy, Uppsala University, Box 516, 75121 Uppsala, Sweden

In this work we perform a systematic calculation of the Fe-Ta phase diagram. Despite of the fact that the two experimentally observed ordered Fe-Ta alloy phases do not exhibit magnetic properties suitable for permanent magnets (PMs), our computational study suggests that new phases, with intrinsic magnetic properties appropriate for PMs, might exist within this binary system. By using structure prediction methods based on evolutionary algorithms and density functional theory, we identify two energetically stable magnetic structures: a tetragonal Fe3Ta (space group 122) and a cubic Fe5Ta (space group 216) binary phases. The tetragonal structure is estimated to have both high saturation magnetization (µ0Ms=1.14 T) and magneto-crystalline anisotropy (K1=2.17 MJ/m3) suitable for permanent magnet applications. In addition, we discover two metastable hard magnetic phases: Fe5Ta2 (space group 156) and Fe6Ta (space group 194), that may exhibit intrinsic magnetic properties comparable to SmCo5 and Nd2Fe14B, respectively. From the results of electronic structure calculations we determine electronic states responsible for such large MAE and identify a criterion to find hard magnetic structures in rare-earth free intermetallic systems.

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