High-throughput search for rare-earth free permanent magnets*

High performance permanent magnets are needed for a large number of applications, such as electric motors, wind mills. At the same time most high performance magnets contain rare-earth (RE) materials which makes them expensive.
We propose to apply a high-throughput approach to the search of RE free permanent magnets. Going through a large number of known structures from ICSD [1], and using a full-potential LMTO method with relativistic formulation as implemented in the RSPt code [2] to calculate magnetic anisotropy and T_C, we are looking for the materials with magnetization >1 T, uniaxial anisotropy >1 MJ/m³, and T_c>300 K to identify the suitable replacement for rare-earth containing materials.
Starting with the materials containing 3d+5d+1 extra elements of the periodic table to test the method, we have found several candidates that have characteristics suitable for a good permanent magnet, such as Pt₂FeCu, Pt₂FeNi, W₂FeB₂, etc. Based on the search result we have also proposed two new materials, not existing in ISCD -Pt₂FeCo and Pt₂CoNi [3].

[1] http://www2.fiz-karlsruhe.de/icsd_home.html
[2] John M.Willset al.,arXiv:cond-mat/9912173 (1999)
[3] Alena Vishina et al., arXiv:1910.00548 [cond-mat.mtrl-sci]