Study of γ′-F4N Annealing Process Through Molecular Dynamics Modeling

Abstract

γ′-Fe4N thin film is considered as a potential precursor to synthesize α″-Fe16N2, which is a promising high saturation magnetization permanent magnetic material that could be attained from the decomposition of the high nitrogen content iron nitride at appropriate temperature. High temperature thermal annealing process of γ′’-Fe4N material is studied using Molecular Dynamics (MD) modeling method. With Modified-Embedded-Atom-Method (MEAM) interatomic potential of Fe–N and bond forming/breaking MD simulation, the number of Nitrogen bonds formed is found to be insignificant. Results suggest the formation of N2 bonds requires high temperature and existing of lattice imperfections, i.e. where neighboring N atoms could be placed close to N-N bond length distance.KeywordsIron nitrideγ′-F4NMolecular dynamics modelingFe16N2 Rare-earth-free magnet