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

Kühbach, M. T., Kasemer, M., Gault, B., & Breen, A. J. (2021). Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation. Journal of Applied Crystallography, 54(Pt 5), 1490-1508. doi:10.1107/S1600576721008578.

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Open and strong-scaling tools for atom-probe crystallography_ high-throughput methods for indexing crystal structure and orientation - j-54-01490.pdf (Publisher version), 5MB
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Open and strong-scaling tools for atom-probe crystallography_ high-throughput methods for indexing crystal structure and orientation - j-54-01490.pdf
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2021
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Markus Kühbach et al.

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 Creators:
Kühbach, Markus Tobias1, 2, 3, Author              
Kasemer, Matthew4, Author              
Gault, Baptiste5, 6, Author              
Breen, Andrew J.7, Author              
Affiliations:
1Theory and Simulation, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863392              
2Fritz Haber Institute, Max Planck Society, ou_24021              
3Humboldt Univ, Struct Res & Electron Microscopy Grp, Dept Phys, Consortium FAIRmat, Newtonstr 15, D-12489 Berlin, Germany, ou_persistent22              
4Department of Mechanical Engineering, The University of Alabama, Tuscaloosa, AL, USA, ou_persistent22              
5Atom Probe Tomography, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863384              
6Imperial College, Royal School of Mines, Department of Materials, London, SW7 2AZ, UK, ou_persistent22              
7Australian Centre for Microscopy and Microanalysis, University of Sydney, NSW, Australia, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2021-10-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1107/S1600576721008578
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Title: Journal of Applied Crystallography
  Abbreviation : J. Appl. Cryst.
Source Genre: Journal
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Publ. Info: Oxford, England : Blackwell Publishing on behalf of the International Union of Crystallography
Pages: - Volume / Issue: 54 (Pt 5) Sequence Number: - Start / End Page: 1490 - 1508 Identifier: ISSN: 0021-8898
CoNE: https://pure.mpg.de/cone/journals/resource/954925410812