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Title: Transition-metal and metalloid substitutions in L1(0)-ordered FeNi

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 Fe2XNi 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. (C) 2014 AIP Publishing LLC.
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Publication Date:
OSTI Identifier:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United States