Abstract The impact of magnetism on chemical ordering in face-centered cubic CrCoNi medium entropy alloy is studied by a combination of ab initio simulations, machine learning potentials, and Monte Carlo simulations. Large magnetic energies are revealed for some mixed L1₂ /L1₀ type ordered configurations, which are rooted in strong nearest-neighbor magnetic exchange interactions and chemical bonding among the constituent elements. There is a delicate interplay between magnetism and stability of MoPt₂ and L1₂ /L1₀ type of ordering which may explain opposing experimental and theoretical findings.
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Ghosh et al. (2024) studied this question.
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