Enhancing Phase Stability and Coercivity of MnAl τ-L1_0 with Fe and Ni Substitutions: ab initio and Micromagnetic Modeling
arxiv(2024)
摘要
The binary manganese aluminium (MnAl) alloy with L1_0 crystal structure,
which exhibits exceptional magnetic properties, is a promising rare earth
element free permanent magnet material. However, according to experimental
reports, synthesizing it in a stable bulk form is extremely challenging. Here,
we propose and theoretically verify an alternative method of stabilizing the
material by partially substituting Mn and Al sites by Fe and Ni and identify
its stability, electronic structure, and magnetic properties from density
functional theory (DFT) calculations. When considering a fixed (50%)-Ni, the
magnetic anisotropy increases with the increasing Fe content, but the trend is
opposite in terms of formation energy. The calculated formation energies
demonstrate that all the binary and quaternary compositions are stable. Through
the analysis of calculated elastic constants and phonon frequencies, we confirm
that all compositions are mechanically and dynamically stable. Most
importantly, both magnetic moment and magnetic anisotropy constant in 50%-Fe
substituted composition (equiatomic phase) increases significantly as compared
to the MnAl. Predicted coercivity of equiatomic phase is larger than parent
compound obtained by combining DFT computed parameters with micromagnetic
simulations.
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