Abstract High-entropy alloys (HEAs) are known to have four core effects leading to superior properties over traditional alloys. In this paper, we investigate an additional core effect, local atomic configuration, due to inherent variations of local chemical composition at the nanoscale. The stacking fault and twin formation energies of AlxCoCrFeNi HEAs, calculated with density functional theory methods, show large variations and even negative energies due ro the local atomic configurations. A design principle is proposed to predict the mechanical properties of the HEAs. The effect of temperature on stacking fault energy is also determined, which is consistent with experimental results.

中文翻译：

---

AlxCoCrFeNi高熵合金局部原子构型和设计原理的核心效应

摘要 众所周知，高熵合金 (HEA) 具有四个核心效应，可提供优于传统合金的性能。在本文中，我们研究了一个额外的核心效应，即局部原子构型，这是由于纳米尺度上局部化学成分的固有变化。使用密度泛函理论方法计算的 AlxCoCrFeNi HEAs 的堆垛层错和孪晶形成能量显示出很大的变化，甚至由于局部原子配置而导致负能量。提出了一种设计原理来预测 HEA 的机械性能。还确定了温度对堆垛层错能的影响，与实验结果一致。