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 order, which may explain opposing experimental and theoretical findings.

中文翻译：

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面心立方 CrCoNi 合金的化学有序性和磁性

通过从头开始模拟、机器学习电位和蒙特卡洛模拟的组合，研究了磁性对面心立方 CrCoNi 中等熵合金化学有序性的影响。对于一些混合的 L1₂/L1₀ 型有序构型，揭示了大磁能，这些构型植根于强最近邻磁交换相互作用和组成元素之间的化学键合。MoPt₂ 和 L1₂/L1₀ 类型顺序的磁性和稳定性之间存在微妙的相互作用，这可能解释了相反的实验和理论发现。