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Title: Transition-metal and metalloid substitutions in L1{sub 0}-ordered FeNi

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.
Authors:
 [1] ;  [2] ;  [3] ; ;  [4] ;  [1]
  1. School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh 175001 (India)
  2. (United States)
  3. Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States)
  4. Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115 (United States)
Publication Date:
OSTI Identifier:
22273887
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
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