Data and code from: Bridging experiment and theory of relaxor ferroelectrics with multislice electron ptychography

Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics, such as 0.68Pb(Mg1/3Nb2/3)O3-0.32PbTiO3, are prototypical examples. Here, we perform three-dimensional volumetric characterization using multislice electron ptychography (MEP) and bond valence molecular dynamics (BVMD) simulations. Real-space comparisons between the two under varying strain states reveal a coherent three-dimensional view of the \"polar slush.\" Dipolar correlations from the atomic to domain scales are shown to be jointly modulated by strain and chemical configurations, with the best agreement found in a model accounting for both overall chemical disorder and residual short-range order. Together, MEP and BVMD demonstrate a framework for connecting atomic-scale heterogeneity in complex materials through complementary 3D imaging and predictive modeling.
, Four-dimensional scanning transmission electron microscopy datasets are collected with EMPAD (.raw, .xml). Mutlislice electron ptychography reconstructions (.mat) are performed with the foldslice package (https://github.com/yijiang1/fold_slice) that is built upon the Matlab code developed by the Science IT and the coherent X-ray scattering (CXS) groups at Paul Scherrer Institut, Switzerland: https://www.psi.ch/en/sls/csaxs/software. Copyright and license issues should follow the agreements and/or refer to their website., , # Data and code from: Bridging experiment and theory of relaxor ferroelectrics with multislice electron ptychography

[https://doi.org/10.5061/dryad.tqjq2bw8j](https://doi.org/10.5061/dryad.tqjq2bw8j)

## Description of the data and file structure

**`PMN_PT_*.tar.gz`** 

* Four-dimensional scanning transmission electron microscopy dataset and metadata collected with EMPAD (`.raw`, `.xml`) and corresponding multislice electron ptychography reconstruction outputs, including the engine parameters (`.mat`).
* The `.raw` file contains a 4D-STEM dataset that can be viewed using tools such as the [4D-STEM Explorer app for macOS](https://apps.apple.com/us/app/4d-stem-explorer/id1332413091?mt=12), [empad2 package](https://github.com/sezelt/empad2), Fiji plugins, or custom Python scripts. The `.xml` file contains metadata for the collection of the `.raw` file and can be accessed with text edit tools.
* Multislice electron ptychography reconstruction outputs, including the probe, object, and engi..., ,

将结构与/或化学异质性引入原本有序的晶体中，可显著调控材料的宏观性能。铅基弛豫铁电体（lead-based relaxor ferroelectrics）便是典型代表，例如0.68Pb(Mg₁/₃Nb₂/₃)O₃-0.32PbTiO₃。本研究采用多层切片电子叠层成像（multislice electron ptychography, MEP）与键价分子动力学（bond valence molecular dynamics, BVMD）模拟，开展三维体相表征。通过在不同应变状态下对两种方法的实空间结果进行比对，我们获得了“极性软泥”（polar slush）的连贯三维可视化视图。研究表明，从原子尺度到畴域尺度的偶极关联，均受到应变与化学构型的共同调控；而同时考虑整体化学无序与残余短程有序的模型，与实验结果的吻合度最佳。综上，MEP与BVMD共同构建了一套研究框架，可通过互补的三维成像与预测建模，关联复杂材料中的原子尺度异质性。

使用电子显微镜像素阵列探测器（electron microscope pixel array detector, EMPAD）采集得到的四维扫描透射电子显微镜（four-dimensional scanning transmission electron microscopy, 4D-STEM）数据集，文件格式为.raw与.xml。多层切片电子叠层成像的重建结果（格式为.mat）通过foldslice软件包完成，该工具基于瑞士保罗谢尔研究所（Paul Scherrer Institut, PSI）科学计算与相干X射线散射（coherent X-ray scattering, CXS）团队开发的Matlab代码构建：https://github.com/yijiang1/fold_slice。相关版权与许可事宜需遵循其官方协议，或参考其网站：https://www.psi.ch/en/sls/csaxs/software。

# 数据与代码来源：基于多层切片电子叠层成像实现弛豫铁电体实验与理论的桥接
[https://doi.org/10.5061/dryad.tqjq2bw8j](https://doi.org/10.5061/dryad.tqjq2bw8j)

## 数据与文件结构说明

**`PMN_PT_*.tar.gz`**
* 采用EMPAD采集的4D-STEM数据集与元数据（格式为.raw、.xml），以及对应的多层切片电子叠层成像重建输出文件，包含成像参数文件（.mat）。
* .raw文件存储4D-STEM数据集，可通过macOS平台的[4D-STEM Explorer应用]("https://apps.apple.com/us/app/4d-stem-explorer/id1332413091?mt=12")、empad2工具包（https://github.com/sezelt/empad2）、Fiji插件或自定义Python脚本进行查看。.xml文件包含.raw文件采集过程的元数据，可通过文本编辑工具读取。
* 多层切片电子叠层成像重建输出文件，包括探针、样品对象及成像参数……