arXiv:2508.04841cond-mat.mtrl-scics.LG2025-08

通过数据挖掘揭示面心立方高熵合金成分与性能关系。

Data Driven Insights into Composition Property Relationships in FCC High Entropy Alloys

  • 用编码器-解码器模型学习成分到性能的复杂映射。
  • 在六项力学性能上表现优于传统回归模型,尤其在屈服强度上。
  • 适用于材料设计、高性能合金开发人员参考。

结构型高熵合金(HEAs)在航空航天、汽车和国防等领域具有关键作用,但化学成分、制备工艺、微观结构与性能数据的缺失严重制约了性能预测模型的发展。面对庞大的合金设计空间,揭示其内在规律极具挑战,需依赖能从有限且异构数据中学习的先进方法。本文基于BIRDSHOT中心的NiCoFeCrVMnCuAl体系纳米压痕测试数据,开展多项敏感性分析,揭示了影响力学行为的关键元素贡献,识别出导致脆性断裂的成分因素。采用经贝叶斯多目标超参数优化调优的编码器-解码器化学性质模型,评估其将合金成分映射至六项力学性能的能力。模型在所有性能上表现竞争力或更优,尤其在屈服强度及抗拉强度/屈服强度比方面显著突出,验证了其捕捉复杂成分-性能关系的有效性。

原文摘要 · Abstract (English)

Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data presents significant challenges for predictive property modeling. Given the vast design space of these alloys, uncovering the underlying patterns is essential yet difficult, requiring advanced methods capable of learning from limited and heterogeneous datasets. This work presents several sensitivity analyses, highlighting key elemental contributions to mechanical behavior, including insights into the compositional factors associated with brittle and fractured responses observed during nanoindentation testing in the BIRDSHOT center NiCoFeCrVMnCuAl system dataset. Several encoder decoder based chemistry property models, carefully tuned through Bayesian multi objective hyperparameter optimization, are evaluated for mapping alloy composition to six mechanical properties. The models achieve competitive or superior performance to conventional regressors across all properties, particularly for yield strength and the UTS/YS ratio, demonstrating their effectiveness in capturing complex composition property relationships.

高熵合金成分-性能关系机器学习材料设计

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。