Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
Author(s)
Kuehbach, Markus
Kasemer, Matthew
Gault, Baptiste
Breen, Andrew
Type
Journal Article
Abstract
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemical composition features 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 characterization 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 data sets contain substantial noise. Given that sufficiently general predictive models for such noise remain elusive, crystallography tools for APT face several limitations: their robustness to noise is limited, and therefore so too is their capability to identify and distinguish different crystal structures and orientations. In addition, the tools are sequential and demand substantial manual interaction. In combination, this makes robust uncertainty quantification with automated high-throughput studies of the latent crystallographic information a difficult task with APT data. To improve the situation, the existing methods are reviewed and how they link to the methods currently used by the electron and X-ray diffraction communities is discussed. As a result of this, some of the APT methods are modified to yield more robust descriptors of the atomic arrangement. Also reported is how this enables the development of an open-source software tool for strong scaling and automated identification of a crystal structure, and the mapping of crystal orientation in nanocrystalline APT data sets with multiple phases.
Date Issued
2021-10-01
Date Acceptance
2021-08-17
Citation
Journal of Applied Crystallography, 2021, 54, pp.1490-1508
ISSN
0021-8898
Publisher
International Union of Crystallography
Start Page
1490
End Page
1508
Journal / Book Title
Journal of Applied Crystallography
Volume
54
Copyright Statement
© 2021 The Author(s). This work is published under a CC BY licence.
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000705255400019&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
atom-probe tomography
Chemistry
Chemistry, Multidisciplinary
crystal structure identification
Crystallography
DISORIENTATION
ELECTRON-DIFFRACTION
FOURIER-TRANSFORM
INFORMATION
LATTICE
MICROSCOPY
orientation mapping
parallelization
Physical Sciences
point cloud data
RECONSTRUCTION
Science & Technology
SPATIAL-RESOLUTION
TOMOGRAPHY
TRANSMISSION KIKUCHI DIFFRACTION
Publication Status
Published
Date Publish Online
2021-10-01