用深度学习从电子背散射图判断晶体空间群,提升材料结构表征效率。
Towards Space Group Determination from EBSD Patterns: The Role of Deep Learning and High-throughput Dynamical Simulations
- 基于物理模拟生成5148种立方相的仿真电子背散射图训练网络
- 采用无监督域适应方法,在实验数据上实现超90%准确率
- 适合需要快速高通量分析晶体对称性的材料研发人员
新型材料设计依赖于结构-性能关系的理解。然而,当前材料合成能力已远超其表征速度。尽管化学成分可在合成中快速确定,新样品的结构演化与表征仍是高通量纳米材料发现的主要瓶颈。因此,亟需可快速分析大量样品的晶体对称性判定方法。电子背散射衍射(EBSD)因其对动力学散射敏感,具备超越七类晶系和十四种布拉维格子的信息潜力。收集样品的衍射图后,可通过深度学习模型以图样为输入分类空间群,结合元素组成,实现晶体结构推断。为此,我们训练神经网络预测经背景校正后的EBSD图样的空间群类型。模型首先在5,148种不同立方相的仿真数据集上训练与测试,该数据集通过物理驱动的动力学模拟生成。随后,采用最大分类器差异(Maximum Classifier Discrepancy)这一无监督深度学习域适应方法,使网络能对实验型EBSD图样进行预测。我们引入一种重标注方案,使模型在仿真与实验数据上均达到超过90%的准确率,表明神经网络可从EBSD图样中有效预测晶体对称性。
原文摘要 · Abstract (English)
The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the overall chemical constituents can be readily known during synthesis, the structural evolution and characterization of newly synthesized samples remains a bottleneck for the ultimate goal of high throughput nanomaterials discovery. Thus, scalable methods for crystal symmetry determination that can analyze a large volume of material samples within a short time-frame are especially needed. Kikuchi diffraction in the SEM is a promising technique for this due to its sensitivity to dynamical scattering, which may provide information beyond just the seven crystal systems and fourteen Bravais lattices. After diffraction patterns are collected from material samples, deep learning methods may be able to classify the space group symmetries using the patterns as input, which paired with the elemental composition, would help enable the determination of the crystal structure. To investigate the feasibility of this solution, neural networks were trained to predict the space group type of background corrected EBSD patterns. Our networks were first trained and tested on an artificial dataset of EBSD patterns of 5,148 different cubic phases, created through physics-based dynamical simulations. Next, Maximum Classifier Discrepancy, an unsupervised deep learning-based domain adaptation method, was utilized to train neural networks to make predictions for experimental EBSD patterns. We introduce a relabeling scheme, which enables our models to achieve accuracy scores higher than 90% on simulated and experimental data, suggesting that neural networks are capable of making predictions of crystal symmetry from an EBSD pattern.
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