用物理约束的机器学习建模钢的冷却相变,5秒生成完整相图。
Physics-Informed Machine Learning for Steel Development: A Computational Framework and CCT Diagram Modelling
- 融合物理规律与机器学习,构建可解释的连续冷却转变模型。
- 4100张相图训练,相变温度预测误差低于20℃(贝氏体除外)。
- 适合材料研发、热处理工艺优化人员快速设计新材料。
机器学习已成为加速材料计算设计与生产的重要工具。在材料科学中,其主要用于基于第一性原理数据的大规模新化合物发现,以及制造过程优化的数字孪生应用。然而,将通用机器学习框架应用于复杂工业材料如钢仍面临挑战,主要障碍在于准确捕捉化学成分、加工参数与最终微观结构及性能之间的复杂关系。为此,我们提出一种结合物理先验知识与机器学习的计算框架,构建用于钢材的物理信息连续冷却转变(CCT)模型。该模型基于4100个相图数据集训练,经文献与实验数据验证。其具有极高的计算效率,可在5秒内生成包含100条冷却曲线的完整CCT图;对所有相的相分类F1分数均超过88%;相变温度回归的平均绝对误差(MAE)在除贝氏体外的所有相中均低于20 °C,贝氏体为27 °C。该框架可扩展为通用和定制化机器学习模型,构建通用热处理数字孪生平台。结合互补仿真工具与针对性实验,将进一步支持加速材料设计流程。
原文摘要 · Abstract (English)
Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles data and digital twin applications for optimizing manufacturing processes. However, applying general-purpose ML frameworks to complex industrial materials such as steel remains a challenge. A key obstacle is accurately capturing the intricate relationship between chemical composition, processing parameters, and the resulting microstructure and properties. To address this, we introduce a computational framework that combines physical insights with ML to develop a physics-informed continuous cooling transformation (CCT) model for steels. Our model, trained on a dataset of 4,100 diagrams, is validated against literature and experimental data. It demonstrates high computational efficiency, generating complete CCT diagrams with 100 cooling curves in under 5 seconds. It also shows strong generalizability across alloy steels, achieving phase classification F1 scores above 88% for all phases. For phase transition temperature regression, it attains mean absolute errors (MAE) below 20 °C across all phases except bainite, which shows a slightly higher MAE of 27 °C. This framework can be extended with additional generic and customized ML models to establish a universal digital twin platform for heat treatment. Integration with complementary simulation tools and targeted experiments will further support accelerated materials design workflows.
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