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Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation

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...

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Autores principales: Kühbach, Markus, Kasemer, Matthew, Gault, Baptiste, Breen, Andrew
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493626/
https://www.ncbi.nlm.nih.gov/pubmed/34667452
http://dx.doi.org/10.1107/S1600576721008578
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author Kühbach, Markus
Kasemer, Matthew
Gault, Baptiste
Breen, Andrew
author_facet Kühbach, Markus
Kasemer, Matthew
Gault, Baptiste
Breen, Andrew
author_sort Kühbach, Markus
collection PubMed
description 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.
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spelling pubmed-84936262021-10-18 Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation Kühbach, Markus Kasemer, Matthew Gault, Baptiste Breen, Andrew J Appl Crystallogr Research Papers 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. International Union of Crystallography 2021-10-01 /pmc/articles/PMC8493626/ /pubmed/34667452 http://dx.doi.org/10.1107/S1600576721008578 Text en © Markus Kühbach et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Kühbach, Markus
Kasemer, Matthew
Gault, Baptiste
Breen, Andrew
Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title_full Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title_fullStr Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title_full_unstemmed Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title_short Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
title_sort open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493626/
https://www.ncbi.nlm.nih.gov/pubmed/34667452
http://dx.doi.org/10.1107/S1600576721008578
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