The recent development of high-entropy alloys (HEAs) has opened a new avenue for alloy design by incorporating multiple principal elements into a simple crystal lattice. In HEAs, short-range chemical ordering may arise due to the different mixing properties of various constituent elements. In this work, we explore the trend of elemental arrangement in five typical body-centered cubic (BCC) multi-principal element alloys (MPEAs), including CrFeV, HfNbZr, TaVW, NbTaV, and TaTiV. Combining the Monte Carlo method and density-functional theory calculations, we calculated the evolution of short-range order (SRO) parameters in these alloys at 500 K. Our results demonstrated that all these MPEAs might develop a certain degree of SRO, depending on the mixing properties of different element pairs. Using a modified quasi-chemical model, we show that the SRO values in these MPEAs can be accurately predicted as long as the mixing enthalpy values between different atomic pairs are known. The presence of SRO has a profound impact on the local structure of MPEAs, which further alters the electronic and elastic properties of MPEAs. Our results provide a theoretical understanding of the basic alloy structure of novel MPEAs, which is an essential step toward tailoring their properties.

通过将多个主要元素整合到一个简单的晶格中，高熵合金（HEA）的最新发展为合金设计开辟了一条新途径。在HEA中，由于各种组成元素的混合特性不同，可能会出现短程化学排序。在这项工作中，我们探索了五种典型的体心立方（BCC）多原理元素合金（MPEA）的元素排列趋势，包括CrFeV，HfNbZr，TaVW，NbTaV和TaTiV。结合蒙特卡洛方法和密度泛函理论计算，我们计算了这些合金在500 K下的短程有序（SRO）参数的演变。我们的结果表明，所有这些MPEA可能会发展出一定程度的SRO，具体取决于不同元素对的混合特性。使用修改后的准化学模型，我们表明，只要知道不同原子对之间的混合焓值，就可以准确预测这些MPEA中的SRO值。SRO的存在对MPEA的局部结构产生了深远的影响，这进一步改变了MPEA的电子和弹性。我们的结果为新型MPEA的基本合金结构提供了理论上的理解，这是调整其性能的必不可少的步骤。