Computational screening of Fe-Ta hard magnetic phases

Abstract

In this work we perform a systematic calculation of the Fe-Ta phase diagram to discover novel hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two new energetically stable magnetic structures: a tetragonal Fe${}_3$Ta (space group 122) and cubic Fe${}_5$Ta (space group 216) binary phases. The tetragonal structure is estimated to have both high saturation magnetization (${\mu }_0$M${}_s$=1.14 T) and magnetocrystalline anisotropy (K${}_1$=2.17 MJ/m${}^3$) suitable for permanent magnet applications. The high-throughput screening of magneto-crystalline anisotropy also reveals two low energy metastable hard magnetic phases: Fe${}_5$Ta${}_2$ (space group 156) and Fe${}_6$Ta (space group 194), that may exhibit intrinsic magnetic properties comparable to SmCo${}_5$ and Nd${}_2$Fe${}_{14}$B, respectively.

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