Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted enormous attention recently. Among these alloys a recently developed face-centered cubic (fcc) equiatomic VCoNi alloy revealed extraordinary high yield strength, exceeding previous high-strength fcc CrCoNi and FeCoNiCrMn alloys. Significant lattice distortions had been reported in the VCoNi solid solution. There is, however, a lack of knowledge about potential short-range order (SRO) and its implications for most of these alloys. We performed first-principles calculations and Monte Carlo simulations to compute the degree of SRO for fcc VCoNi, namely, by utilizing the coherent-potential approximation in combination with the generalized perturbation method as well as the supercell method in combination with recently developed machine-learned potentials. We analyze the chemical SRO parameters as well as the impact on other properties such as relaxation energies and lattice distortions.

中文翻译：

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面心立方VCoNi合金的短程有序

最近，包括高熵合金（HEA）类在内的浓缩固溶体引起了极大的关注。在这些合金中，最近开发的面心立方（fcc）等原子VCoNi合金显示出异常高的屈服强度，超过了以前的高强度fcc CrCoNi和FeCoNiCrMn合金。在VCoNi固溶体中已经报道了明显的晶格畸变。但是，对于潜在的短程有序（SRO）及其对大多数这些合金的影响，缺乏了解。我们进行了第一性原理计算和蒙特卡洛模拟，以计算fcc VCoNi的SRO程度，即通过使用相干势近似与广义摄动方法以及超级元方法结合最近开发的机器学习方法来计算潜力。