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机器学习辅助设计穿甲用TiZr系高熵合金的可解释模型
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陆军工程大学 弹药保障与安全性评估国家级实验教学示范中心,河北 石家庄 050000

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TG139

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Machine Learning-Assisted Design of Interpretable Models for TiZr-Based High-Entropy Alloys Used in Armor-Piercing Applications
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National Demonstration Center of Experimental Teaching for Ammunition Support and Safety Evaluation Education, Army Engineering University of PLA, Shijiazhuang 050000, China

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    摘要:

    兼具高硬度、抗压强度及高温相稳定性的TiZr系高熵合金,因其在穿甲战斗部中的潜在应用价值受到广泛关注。本研究引入机器学习方法辅助开展高熵合金成分设计,探索成分与性能之间的复杂关系,提升合金设计效率。考虑到穿甲作用对合金材料硬度的高要求,搭建了包含组元摩尔分数和5项关键描述符在内的15维特征数据集,集成157组合金硬度数据,采用8种典型机器学习模型(随机森林、K近邻、支持向量机等)进行训练,经网格搜索超参数优化及交叉验证,筛选出精度最优的预测模型,并利用可解释性框架(Shapley additive explanations,SHAP)揭示特征贡献机制。结果表明,XGBoost(extreme gradient boosting)模型预测质量最高,决定系数R2达到0.73,平均绝对百分比误差为14.0%,混合焓()、Nb元素含量、原子尺寸失配()是影响合金硬度的最主要因素,硬度调控需协同热力学稳定性、电子结构与几何尺寸3要素,特征间补偿效应是性能优化的关键,该方法为穿甲用TiZr系高熵合金提供了成分设计新范式,验证了机器学习在高效毁伤领域的巨大工程价值。

    Abstract:

    TiZr-based refractory high-entropy alloys (RHEAs), known for their high hardness, compressive strength, and thermal phase stability, have garnered attention due to their potential application in armor-piercing warheads. This study introduced a machine learning (ML)-assisted approach to alloy design, aiming to uncover the complex relationships between composition and performance and to improve design efficiency. To address the critical requirement for hardness in armor-piercing applications, a 15-dimensional feature dataset was constructed from 157 experimental hardness data points, incorporating component molar fractions and five key descriptors. Eight ML models, including random forest, K-nearest neighbors, and support vector machines were trained, and XGBoost was identified as the most accurate through hyperparameter tuning via grid search and cross-validation. The SHAP (Shapley additive explanations) framework was applied to interpret feature contributions. Results indicate that the XGBoost model achieves the highest predictive performance (R2=0.73, and the average absolute percentage error is 14.0%). The most influential factors affecting alloy hardness are mixing enthalpy (), Nb content, and atomic size mismatch (). Effective hardness control relies on the synergistic regulation of thermodynamic stability, electronic structure, and geometric dimensions, where inter-feature compensation plays a critical role in optimizing overall performance.

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罗浩,刘天宇,魏华男,高兴勇,范飞高,翟安琪,刘卓.机器学习辅助设计穿甲用TiZr系高熵合金的可解释模型[J].稀有金属材料与工程,2026,55(10):2629~2638.[Luo Hao, Liu Tianyu, Wei Huanan, Gao Xingyong, Fan Feigao, Zhai Anqi, Liu Zhuo. Machine Learning-Assisted Design of Interpretable Models for TiZr-Based High-Entropy Alloys Used in Armor-Piercing Applications[J]. Rare Metal Materials and Engineering,2026,55(10):2629~2638.]
DOI:10.12442/j. issn.1002-185X.20250385

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历史
  • 收稿日期:2025-07-24
  • 最后修改日期:2025-11-12
  • 录用日期:2025-11-18
  • 在线发布日期: 2026-08-24
  • 出版日期: 2026-07-31