Accelerated Discovery of High Entropy Alloys with Breakthrough Hardness via Inverse Design Strategy

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds Pub Date : 2025-06-11 DOI:10.1016/j.jallcom.2025.181564

Shumin Cai, Yuyang Qian, Tian Lu, Hang Che, Xiaobo Ji, Wencong Lu, Gang Wang, Wenyan Zhou

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引用次数: 0

Abstract

High entropy alloys (HEAs) have gained substantial attention owing to their excellent properties. Nevertheless, identifying HEAs with high hardness from the extensive compositional space remains a challenging task. In this work, we proposed a machine learning based inverse design strategy combining with a self-developed proactive searching progress method to accelerate the discovery of HEAs with enhanced hardness. Three recommended candidates with predicted high hardness values were synthesized by experiments. The results validated that two of the three designed HEAs Cr_17.7Fe_20.9Ni_20.2Ti_22.2V_19.0 and Al_31.1Co_29.8Cr_2.4Cu_0.1Fe_10.8Ti_17.0V_8.8 exhibited hardness values exceeding 1000 HV. Notably, Cr_17.7Fe_20.9Ni_20.2Ti_22.2V_19.0 demonstrated a hardness of 1177 HV, surpassing the maximum hardness in the original dataset. The SHAP analysis reveals that the d-valence electron concentration (

{\overset{̅}{e}}^{d}

) is one of the significant factors influencing hardness, and it has a positive impact on hardness when

{\overset{̅}{e}}^{d}

is below 5.4. This work proved the feasibility of our strategy in developing new HEAs with breakthrough hardness, which might be instructive to other material fields.

Abstract Image

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利用逆设计策略加速发现具有突破性硬度的高熵合金

高熵合金（HEAs）因其优异的性能而受到广泛关注。然而，从广泛的成分空间中识别高硬度的HEAs仍然是一项具有挑战性的任务。在这项工作中，我们提出了一种基于机器学习的逆设计策略，并结合自主开发的主动搜索进度方法来加速发现硬度增强的HEAs。通过实验合成了3种具有预测高硬度值的推荐候选材料。结果表明，所设计的三种HEAs中，Cr17.7Fe20.9Ni20.2Ti22.2V19.0和Al31.1Co29.8Cr2.4Cu0.1Fe10.8Ti17.0V8.8的硬度值均超过1000 HV。值得注意的是，Cr17.7Fe20.9Ni20.2Ti22.2V19.0的硬度达到了1177 HV，超过了原始数据集中的最大硬度。SHAP分析表明，d价电子浓度（e′d）是影响硬度的重要因素之一，当e′d < 5.4时，d价电子浓度对硬度有正影响。这一工作证明了我们开发具有突破硬度的新型HEAs策略的可行性，对其他材料领域具有一定的指导意义。

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

Journal of Alloys and Compounds 工程技术-材料科学：综合

CiteScore

11.10

自引率

14.50%

发文量

5146

审稿时长

67 days

期刊介绍： The Journal of Alloys and Compounds is intended to serve as an international medium for the publication of work on solid materials comprising compounds as well as alloys. Its great strength lies in the diversity of discipline which it encompasses, drawing together results from materials science, solid-state chemistry and physics.