First-principles study of ThMn12-type iron-based rare-earth intermetallics
TMS 2017 Annual Meeting & Exhibition
概要
Synthesis of NdFe12N film by Hirayama et al. [1] has attracted renewed interest in the ThMn12-type compounds. Although NdFe12N has large saturation magnetization and reasonably strong magnetocrystalline anisotropy [2], its thermodynamic instability prevents industrial applications. We have performed density functional calculations of NdFe11M for M=Ti, V, Cr, Mn, Co, Ni, Cu, Zn. We found that Co can contribute to phase stability, and NdFe11CoN has large saturation magnetization and crystal-field parameter A20 comparable to NdFe12N. We also found that the magnetic exchange coupling between Nd and Fe has a big impact on magnetic anisotropy at high temperatures, and the strength of the coupling varies significantly by interstitial nitrogenation.
[1] Y. Hirayama et al., Scripta Materialia 95, 70 (2015).
[2] T. Miyake et al., J. Phys. Soc. Jpn. 83, 043702 (2014).
