用机器学习设计无钴无镍软磁合金,精准预测磁性能并揭示成分影响机制。
Interpretable machine learning-guided design of Fe-based soft magnetic alloys
- 基于实验数据训练模型,通过特征重要性分析揭示磁饱和与成分及退火温度的非线性关系。
- 预测的磁饱和值与实测值高度吻合,如Fe-10Si-10B合金达1.54T,误差小。
- 可指导新型高磁性能软磁材料设计,适合材料研发与磁性器件优化人群。
本文提出一种机器学习引导的方法,用于预测富铁软磁合金(特别是Fe-Si-B体系)的磁饱和强度(MS)和矫顽力(HC)。基于实验数据训练的模型显示,增加Si和B含量会使MS从1.81T(DFT预测2.04T)降至约1.54T(DFT预测1.56T),归因于磁密度下降与结构变化。对Fe-1Si-1B(2.09T)、Fe-5Si-5B(2.01T)和Fe-10Si-10B(1.54T)合金的实验验证支持了预测结果。该趋势与密度泛函理论(DFT)一致,表明电子无序度增加与能带展宽导致MS降低。模型在不同成分间具有良好预测一致性,并通过不确定性量化与可解释性分析(特征重要性、部分依赖图)揭示:MS受Fe含量、早期过渡金属比例及退火温度的非线性调控;而HC更敏感于制备条件,如薄带厚度与热处理窗口。该框架进一步应用于含Cr/Cu/Zr/Nb的伪四元合金体系,在性能上媲美NANOMET、FINEMET、NANOPERM与HITPERM等典型材料。研究证明,该机器学习框架可加速开发高性能、无钴无镍软磁材料。
原文摘要 · Abstract (English)
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and B content reduces MS from 1.81T (DFT~2.04 T) to ~1.54 T (DFT~1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09T), Fe-5Si-5B (2.01T) and Fe-10Si-10B (1.54T) alloy compositions further support our findings. These trends are consistent with density functional theory (DFT) predictions, which link increased electronic disorder and band broadening to lower MS values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveals that MS is governed by a nonlinear interplay between Fe content, early transition metal ratios, and annealing temperature, while HC is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudo-quaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe84.8Si0.5B9.4Cu0.8 P3.5C1), FINEMET (Fe73.5Si13.5B9 Cu1Nb3), NANOPERM (Fe88Zr7B4Cu1), and HITPERM (Fe44Co44Zr7B4Cu1. Our fundings demonstrate the potential of ML framework for accelerated search of high-performance, Co- and Ni-free, soft magnetic materials.
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。