Abstract
Over the years, simultaneous enhancement of the energy density product and thermal stability of 3d-only metals, without including heavy metals or rare-earth elements, has been a tremendous challenge in the field of permanent magnetism. In this study, we investigate the structural stability and intrinsic magnetic properties of (Fe1-xNix)16N2 (x=0−1) across the α″ to L10 phase transition using the systematic density-functional theory and Monte Carlo simulations. We theoretically demonstrated an extremely large enhancement in the uniaxial magnetic anisotropy (Ku), up to 1.8 MJ·m-3 in the L10-type (Fe0.5Ni0.5)16N2, a value roughly three times those of α″-Fe16N2 (0.6 MJ·m-3) and L10-FeNi (0.68 MJ·m-3). Simultaneously, it is predicted that the resulting L10-type (Fe0.5Ni0.5)16N2 phase is energetically more stable than the α″-Fe16N2 phase. Further calculations reveal that in L10-type (Fe0.5Ni0.5)16N2,Ku can increase up to nearly 3.9 MJ·m-3 with additional interstitial N atoms. In conclusion, we predict that the Fe16N2-based compounds can be effectively used as efficient rare-earth free permanent magnets by simultaneously enhancing their structural stability and energy product (BH)max.
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