Interstitial alloying has become an important pillar in tuning and improving the materials properties of high-entropy alloys, e.g., enabling interstitial solid-solution hardening and for tuning the stacking fault energies. In this work we performed ab initio calculations to evaluate the impact of interstitial alloying with nitrogen on the fcc–hcp phase stability for the prototypical CrMnFeCoNi alloy. The N solution energies are broadly distributed and reveal a clear correlation with the local environments. We show that N addition stabilizes the fcc phase of CrMnFeCoNi and increases the stacking fault energy.

中文翻译：

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N对FCC CrMnFeCoNi堆垛层错能和相稳定性的影响：从头算研究

间隙合金化已成为调节和改善高熵合金材料性能的重要支柱，例如，使间隙固溶硬化并调节堆垛层错能量。在这项工作中，我们进行了从头算的计算，以评估与氮的间隙合金化对原型CrMnFeCoNi合金的fcc-hcp相稳定性的影响。N溶液的能量分布很广，并且显示出与当地环境的明显相关性。我们表明，氮的添加稳定了CrMnFeCoNi的fcc相并增加了堆垛层错能。