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

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Kühbach,  Markus Tobias
Theory and Simulation, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Fritz Haber Institute, Max Planck Society;
Humboldt Univ, Struct Res & Electron Microscopy Grp, Dept Phys, Consortium FAIRmat, Newtonstr 15, D-12489 Berlin, Germany;

/persons/resource/persons185411

Gault,  Baptiste
Atom Probe Tomography, Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Imperial College, Royal School of Mines, Department of Materials, London, SW7 2AZ, UK;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0009-6BAB-F
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.