论文标题
局部化学环境的决定因素和高渗透合金的磁矩
Determinants of local chemical environments and magnetic moments of high-entropy alloys
论文作者
论文摘要
高渗透合金（HEAS），例如CRMNFECONI，由于其组成障碍而表现出非常规机械性能。但是，估计HEAS的局部化学环境和磁效应仍然是一个巨大的挑战。本文中，我们将与国家相关的内聚能和带填充源自紧密结合和弗里德尔模型作为描述符，以量化HEAS的位置对位置化学键和磁矩。我们发现，S状态的内聚能在确定CRMNFECONI的键合趋势方面是必不可少的，CRMNFECONI与珍贵和难治性HEAS的键合特性有所不同，而S频段填充有效地确定磁矩。这种不寻常的行为源于CR原子的独特化学和磁性，并且基本上是由于局部和转移的巡回电子。我们的研究建立了HEAS化学键合和磁相互作用的基本物理图片，并为设计高级结构合金提供了合理的指导。
High-entropy alloys (HEAs) such as CrMnFeCoNi exhibit unconventional mechanical properties due to their compositional disorder. However, it remains a formidable challenge to estimate the local chemical-environment and magnetic effects of HEAs. Herein we identify the state-associated cohesive energy and band filling originated from the tight-binding and Friedel models as descriptors to quantify the site-to-site chemical bonding and magnetic moments of HEAs. We find that the s-state cohesive energy is indispensable in determining the bonding-strength trend of CrMnFeCoNi that differs from the bonding characteristics of precious and refractory HEAs, while the s-band filling is effective in determining the magnetic moments. This unusual behavior stems from the unique chemical and magnetic nature of Cr atoms and is essentially due to the localized and transferred itinerant electrons. Our study establishes a fundamental physical picture of chemical bonding and magnetic interactions of HEAs and provides a rational guidance for designing advanced structural alloys.
