Simultaneous tuning of the magnetic anisotropy and thermal stability of α′′ -phase Fe 16 N 2

Abstract

Simultaneously enhancing the uniaxial magnetic anisotropy (Ku) and thermal stability of α′′-phase Fe16N2 without inclusion of heavy-metal or rare-earth (RE) elements has been a challenge over the years. Herein, through first-principles calculations and rigid-band analysis, significant enhancement of Ku is proposed to be achievable through excess valence electrons in the Fe16N2 unit cell. We demonstrate a persistent increase in Ku up to 1.8 MJ m- 3, a value three times that of 0.6 MJ m- 3 in α′′-Fe16N2, by simply replacing Fe with metal elements with more valence electrons (Co to Ga in the periodic table). A similar rigid-band argument is further adopted to reveal an extremely large Ku up to 2.4 MJ m- 3 in (Fe0.5Co0.5)16N2 obtained by replacing Co with Ni to Ga. Such a strong Ku can also be achieved with the replacement by Al, which is isoelectronic to Ga, with simultaneous improvement of the phase stability. These results provide an instructive guideline for simultaneous manipulation of Ku and the thermal stability in 3d-only metals for RE-free permanent magnet applications.