Transition-metal and metalloid substitutions in L1{sub 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:22273887

Manchanda, Priyanka ^[1]; Skomski, Ralph ^[2]; Bordeaux, N.; Lewis, L. H. ^[3]; Kashyap, Arti ^[1]

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1. School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh 175001 (India)
2. Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States)
3. Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115 (United States)

The effect of atomic substitutions on the magnetization, exchange, and magnetocrystalline anisotropy energy of L1{sub 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{sub 2}XNi 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.

• OSTI ID: 22273887
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 17; Conference: 55. annual conference on magnetism and magnetic materials, Atlanta, GA (United States), 14-18 Nov 2010; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM COMPOUNDS
ANISOTROPY
COMPUTERIZED SIMULATION
CRYSTALS
DENSITY FUNCTIONAL METHOD
INTERMETALLIC COMPOUNDS
IRON
MAGNETIC PROPERTIES
MAGNETIZATION
NICKEL
PERMANENT MAGNETS
PHOSPHORUS COMPOUNDS
SULFUR COMPOUNDS
TITANIUM COMPOUNDS
V CODES