AI 中文总结
针对高能X射线衍射显微术中晶粒内部应变场重建的物理一致性问题，提出一种将变形物理融入前向模拟并采用全局Rietveld精修的物理感知方法，显著提升重建质量，并发布开源实现PARA-X。
AI 中文摘要
高能X射线衍射显微术（HEDM）已成为研究固体微观结构以及日益增多的应变场的关键技术。然而，目前获取晶粒内部场的算法或实验方法耗时较长、空间分辨率有限，或者得到的应力应变场不满足变形的基本定律（相容性和平衡性）。在标准HEDM的背景下，提出了一种新颖的物理感知方法，其中将变形物理纳入前向衍射模拟中，以确保重建的场具有物理意义。整个模拟和实验衍射图通过可微的最优输运型目标函数进行比较，并利用基于梯度的优化对内部场和晶粒拓扑进行全局Rietveld精修。该方法已开发、用合成数据验证，并使用来自氮氧化铝（一种脆性陶瓷）的近场HEDM数据进行了实验演示，参考实现以PARA-X形式发布。重建结果相比现有方法有显著改进（完整性和损失均有改善），高保真、高分辨率的重建为利用HEDM研究大尺寸多晶体积内的精细尺度变形机制铺平了道路。
英文摘要
High-energy X-ray diffraction microscopy (HEDM) has emerged as a critical technique for studying the microstructure and, increasingly, strain fields in solids. However, current algorithmic or experimental methods to obtain intragranular fields are time-intensive, provide limited spatial resolution, or yield stress and strain fields that do not satisfy the universal laws of deformation (compatibility and equilibrium). In the context of standard HEDM, a novel physics-aware approach is presented in which the physics of deformation is included in the forward diffraction simulation to ensure that the reconstructed fields are physically meaningful. The entire simulated and experimental diffractograms are compared with a differentiable optimal transport--type objective, and a Rietveld refinement is carried out globally on the internal fields and grain topology using gradient-based optimization. The method is developed, verified with synthetic data, and demonstrated experimentally using near-field HEDM data from aluminum oxynitride (a brittle ceramic), with a reference implementation released as PARA-X. The reconstructions show remarkable improvement over existing methods (improved completeness and loss), and the high-fidelity, high-resolution recovery paves the way for using HEDM to study fine-scale deformation mechanics over large polycrystalline volumes.
