Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

Woodgate, Christopher D.; Lewis, Laura H.; Staunton, Julie B.

doi:10.1038/s41524-024-01435-y

Title: Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

Journal Article · 29 November 2024 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-024-01435-y · OSTI ID:2479714

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University of Warwick, Coventry (United Kingdom); University of Bristol (United Kingdom); Northeastern University
Northeastern University, Boston, MA (United States)
University of Warwick, Coventry (United Kingdom)

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe₄Ni₃X and Fe₃Ni₄X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1₀ order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

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Research Organization:: Northeastern University, Boston, MA (United States)

Sponsoring Organization:: U.S. National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0022168

OSTI ID:: 2479714

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 10; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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