arXiv:2506.08073cond-mat.mtrl-scicond-mat.mes-hall2025-06被引 2

用多目标核学习解析铁电畴壁结构对开关行为的影响

Domain Switching on the Pareto Front: Multi-Objective Deep Kernel Learning in Automated Piezoresponse Force Microscopy

  • 基于高分辨成像数据,通过多目标核学习推断微结构规则
  • 发现畴壁几何与缺陷分布显著影响极化翻转速度和对称性
  • 适合材料设计、纳米表征与复杂非可微空间优化研究者

铁电极化翻转决定了多种材料与器件的功能性能,但其对复杂局部微结构特征的依赖使得人工或网格式光谱测量难以系统探索。本文提出一种多目标核学习工作流,直接从高分辨率成像数据中推断调控翻转行为的微结构规律。应用于自动化压电力显微镜(PFM)实验,该框架高效识别畴壁构型与局部翻转动力学之间的关键关联,揭示特定壁几何与缺陷分布如何调制极化反转。实验后分析将抽象奖励函数(如翻转难易度、畴对称性)映射至物理可解释的描述符,包括畴结构与边界距离。这不仅实现高通量主动学习,还提供了对微结构调控翻转现象的机制理解。尽管以铁电畴翻转为例,该方法为分子发现中的结构-性能关联、跨成像模态组合优化等复杂非可微设计空间提供通用强大工具。

原文摘要 · Abstract (English)

Ferroelectric polarization switching underpins the functional performance of a wide range of materials and devices, yet its dependence on complex local microstructural features renders systematic exploration by manual or grid-based spectroscopic measurements impractical. Here, we introduce a multi-objective kernel-learning workflow that infers the microstructural rules governing switching behavior directly from high-resolution imaging data. Applied to automated piezoresponse force microscopy (PFM) experiments, our framework efficiently identifies the key relationships between domain-wall configurations and local switching kinetics, revealing how specific wall geometries and defect distributions modulate polarization reversal. Post-experiment analysis projects abstract reward functions, such as switching ease and domain symmetry, onto physically interpretable descriptors including domain configuration and proximity to boundaries. This enables not only high-throughput active learning, but also mechanistic insight into the microstructural control of switching phenomena. While demonstrated for ferroelectric domain switching, our approach provides a powerful, generalizable tool for navigating complex, non-differentiable design spaces, from structure-property correlations in molecular discovery to combinatorial optimization across diverse imaging modalities.

铁电材料多目标优化主动学习显微表征

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