原子探针晶体学的开放和强标度工具：高分辨率的晶体结构和取向指数化方法
On Open and Strong-Scaling Tools for Atom Probe Crystallography: High-Throughput Methods for Indexing Crystal Structure and Orientation
摘要：
体积晶体结构索引和取向映射是材料局部化学和微观结构之间空间相关性的几乎任何定量研究的关键数据处理步骤。对于电子和X射线衍射方法，可以开发索引工具，该索引工具比较测量和分析计算的图案，以解码感兴趣的局部区域内的结构和相对取向。因此，存在许多数值上有效且自动化的软件工具来解决上述表征任务。然而，对于原子探针层析成像（APT）实验，在测量和分析计算的模式之间进行比较的策略是不太鲁棒的，因为许多APT数据集可能包含大量的噪声。鉴于这种噪声的足够通用的预测模型仍然难以捉摸，APT的晶体学工具面临着几个限制：它们对噪声的鲁棒性，因此，它们识别和区分不同晶体结构和取向的能力有限。此外，这些工具是连续的，需要大量的人工交互。结合起来，这使得强大的不确定性量化与自动化高通量研究的潜在晶体学信息是一个困难的任务与APT数据。为了改善这种情况，我们回顾了现有的方法，并讨论了它们如何连接到衍射社区。有了这个，我们修改了一些APT方法，以产生更强大的原子排列的描述符。我们报告了这是如何实现开发一个开源软件工具，用于在具有多个相的纳米晶APT数据集中强缩放和自动识别晶体结构和映射晶体取向。
英文摘要：
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and X-ray diffraction methods it is possible to develop indexing tools which compare measured and analytically computed patterns to decode the structure and relative orientation within local regions of interest. Consequently, a number of numerically efficient and automated software tools exist to solve the above characterisation tasks. For atom probe tomography (APT) experiments, however, the strategy of making comparisons between measured and analytically computed patterns is less robust because many APT datasets may contain substantial noise. Given that general enough predictive models for such noise remain elusive, crystallography tools for APT face several limitations: Their robustness to noise, and therefore, their capability to identify and distinguish different crystal structures and orientation is limited. In addition, the tools are sequential and demand substantial manual interaction. In combination, this makes robust uncertainty quantifying with automated high-throughput studies of the latent crystallographic information a difficult task with APT data. To improve the situation, we review the existent methods and discuss how they link to those in the diffraction communities. With this we modify some of the APT methods to yield more robust descriptors of the atomic arrangement. We report how this enables the development of an open-source software tool for strong-scaling and automated identifying of crystal structure and mapping crystal orientation in nanocrystalline APT datasets with multiple phases.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
