Electronic origin of structural stability of bcc refractory alloys from first-principles calculations

IF 3.8 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2026-08-31 DOI:10.1063/5.0350870

Yuling Fu,Pengjing Liu,Hualei Zhang,Xiangdong Ding,Jun Sun

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引用次数: 0

Abstract

To enable an intuitive, rapid, and universal evaluation of the structural stability of body-centered-cubic (bcc) refractory alloys, we propose the “band-filling stability index” (BFSI) derived from the electronic density of states. We establish a correlation between BFSI and structural stability, showing that BFSI = 0.00 corresponds to maximum stability, whereas BFSI < 0.00 indicates reduced stability. The electronic origin of stability under varying BFSI conditions lies in the deviation of Fermi level from the pseudogap bottom. The modified BFSI captures a complex, non-linear dependence of stability on valence electron concentration (VEC), whereas the previous fraction of occupied bonding states (gocc/gbond) holds a simple linear relationship only in the low VEC range. The identified relationship between BFSI and VEC enables point-to-point stability prediction, bypassing conventional computation-intensive high-throughput screening methods. Furthermore, we find that enhanced stability is often accompanied by reduced ductility, consistent with existing experimental observations. The universality and reliability of our findings are rigorously validated across diverse bcc refractory alloys. This work provides a universal, electronic-structure-driven paradigm for efficiently exploring high-stability bcc refractory alloys.

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从第一性原理计算bcc耐火合金结构稳定性的电子起源

为了能够直观、快速、通用地评价体心立方（bcc）耐火合金的结构稳定性，我们提出了由态电子密度推导出的“带填充稳定性指数”（BFSI）。我们建立了BFSI与结构稳定性之间的相关性，表明BFSI = 0.00对应最大稳定性，而BFSI &；lt； 0.00表示稳定性降低。在不同BFSI条件下，稳定性的电子根源在于费米能级与赝隙底部的偏离。改进的BFSI捕获了稳定性与价电子浓度（VEC）的复杂非线性依赖关系，而先前的已占据键态分数（gocc/gbond）仅在低VEC范围内保持简单的线性关系。确定BFSI和VEC之间的关系可以实现点对点稳定性预测，绕过传统的计算密集型高通量筛选方法。此外，我们发现稳定性的增强往往伴随着延性的降低，这与现有的实验观察结果一致。我们的研究结果的普遍性和可靠性在不同的bcc耐火合金中得到了严格的验证。这项工作为有效地探索高稳定性bcc耐火合金提供了一个通用的、电子结构驱动的范例。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.