Publication Date:
2014-01-24
Description:
The effect of atomic substitutions on the magnetization, exchange, and magnetocrystalline anisotropy energy of L1 0 -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 2 X Ni 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.
Print ISSN:
0021-8979
Electronic ISSN:
1089-7550
Topics:
Physics
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