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

Journal Article · Wed May 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4862722· OSTI ID:1211329

Manchanda, P; Skomski, R; Bordeaux, N; Lewis, LH; Kashyap, A

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.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• OSTI ID: 1211329
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 17; ISSN 0021-8979
• Country of Publication: United States
• Language: English