Transition-metal and metalloid substitutions in L10-ordered FeNi

Abstract

The effect of atomic substitutions on the magnetization, exchange, and magnetocrystalline anisotropy energy of L10-ordered FeNi (tetrataenite) is computationally investigated. The compound naturally occurs in meteorites but has attracted renewed attention as a potential material for permanent magnets, and elemental additives will likely be necessary to facilitate the phase formation. Our density functional theory calculations use the Vienna ab-initio simulation package, applied to 4-atom unit cells of Fe 2XNi and 32-atom supercells (X=Al, P, S, Ti, V, Cr, Mn, Fe, Co). While it is found that most additives deteriorate the magnetic properties, there are exceptions: excess substitutional Fe and Co additions improve the magnetization, whereas Cr, S, and interstitial B additions improve the magnetocrystalline anisotropy. © 2014 AIP Publishing LLC.