Data from: Direct determination of 3C/4H silicon carbide heterophase interfaces by electron ptychography
Abstract
By tuning the growth conditions of silicon carbide during chemical vapor deposition, abrupt interfaces between polymorphs can be created. Because of differences in local bonding, determining the structure of these interfaces provides important insights into predicting and ultimately controlling material properties. Here, we use multislice electron ptychography (MEP) to qualitatively and quantitatively analyze interfaces between 3C and 4H silicon carbide in three dimensions. Two distinct interfaces are investigated: a coherent interface between (1-11)3C and the basal plane of 4H, and an incoherent interface between (1-12)3C and the prismatic 4H plane. For the coherent interface, MEP enables direct quantification of a sharp boundary exhibiting an inclined step, while for the incoherent interface, local atomic displacements are determined along dislocation cores. By quantifying the spatial distribution and atomic-scale structure of these interfaces in three dimensions, this study provides comprehensive insight into the complexity of silicon carbide heteropolytype interfaces, paving the way for targeted interface engineering based on theoretical modeling of observed structural models.
Dataset DOI: 10.5061/dryad.7sqv9s56c
Description of the data and file structure
This dataset contains files used for multislice electron ptychography reconstruction, including:
- Four-dimensional scanning transmission electron microscopy (4D-STEM) datasets in .raw format
- EMPAD acquisition parameters and metadata in .json format
- Reconstruction configurations and processing parameters in .yaml format
- Ptychographic reconstruction outputs in .h5 format
Files and variables
.raw files
Each .raw file contains a 4D-STEM dataset consisting of a two-dimensional real-space scan and a two-dimensional diffraction pattern recorded at each scan position. The raw datasets can be viewed or processed using software such as the 4D-STEM Explorer application for macOS, the EMPAD-G2 Raw Reader package, or raw-data import plugins for Fiji. The files may also be opened using custom Python scripts.
.json files
The corresponding .json files contain the acquisition parameters and metadata recorded by the EMPAD detector system.
.yaml files
The .yaml files provide the reconstruction recipe, including the parameters and settings used for multislice electron ptychography reconstruction.
.h5 files
The .h5 files contain the outputs of ptychographic reconstruction generated using Phaser, including the reconstructed object, probe, refined scan positions, diagnostic outputs, and reconstruction metadata. The principal variables are described below. More detailed information about the reconstruction output format is available in the Phaser documentation.
- Object: Reconstructed complex object transmission function stored in
object/data. For multislice reconstructions, the object contains a series of depth-resolved object slices. Additionally, slice thickness and spatial sampling are included in this variable. - Probe: Reconstructed complex incident wavefield stored in
probe/data. The first dimension represents the mixed-state probe modes when multiple incoherent probe modes are used. - Scan: Final probe scan positions stored in
scan. - Progress: Reconstruction diagnostics stored in
progress, including convergence metrics, detector-error values, and the corresponding reconstruction iterations. - Iter: Reconstruction iteration information, including the engine number, engine iteration, and total iteration number.
File: dryad.zip
Description of folders:
Each folder contains the file types described above.
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Coherent interface: dataset used in Main Figure 2 for 3C/4H coherent interface. This folder includes raw file, acquisition parameters (json), reconstruction parameters (yaml), and a .h5 output file.
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Incoherent interface: dataset used in Main Figure 4 and 5 for 3C/4H incoherent interface. This folder includes raw file, acquisition parameters (json), reconstruction parameters (yaml), and a .h5 output file.
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Mixed interface: dataset used in Main Figure 3 for inclined interface. This folder includes raw file, acquisition parameters (json), reconstruction parameters (yaml), and a .h5 output file.
Code/software
Used Phaser package (https://doi.org/10.1038/s41524-026-01956-8)
