Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization

In this paper we demonstrated a method to reconstruct vector-valued lattice distortion fields within nanoscale crystals by optimization of a forward model of multi-reflection Bragg coherent diffraction imaging (MR-BCDI) data. The method flexibly accounts for geometric factors that arise when making...

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Bibliographic Details
Published in:npj computational materials Vol. 9; no. 1; pp. 77 - 12
Main Authors: Maddali, Siddharth, Frazer, Travis D., Delegan, Nazar, Harmon, Katherine J., Sullivan, Sean E., Allain, Marc, Cha, Wonsuk, Dibos, Alan, Poudyal, Ishwor, Kandel, Saugat, Nashed, Youssef S. G., Heremans, F. Joseph, You, Hoydoo, Cao, Yue, Hruszkewycz, Stephan O.
Format: Journal Article
Language:English
Published: London Nature Publishing Group UK 23.05.2023
Nature Publishing Group
Springer Nature
Nature Portfolio
Subjects:
639/301/930/2735
639/766/930/2735
639/925/930/2735
Algorithms
Bragg curve
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Crystal lattices
Crystals
Displacements (lattice)
Global optimization
Image processing
Image reconstruction
Laboratories
Machine learning
Magnetic resonance imaging
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Methods
Nanocrystals
Optimization
Physics
Sensors
Theoretical
X ray imagery
X-ray diffraction
ISSN:2057-3960, 2057-3960
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Summary:In this paper we demonstrated a method to reconstruct vector-valued lattice distortion fields within nanoscale crystals by optimization of a forward model of multi-reflection Bragg coherent diffraction imaging (MR-BCDI) data. The method flexibly accounts for geometric factors that arise when making BCDI measurements, is amenable to efficient inversion with modern optimization toolkits, and allows for globally constraining a single image reconstruction to multiple Bragg peak measurements. This is enabled by a forward model that emulates the multiple Bragg peaks of a MR-BCDI experiment from a single estimate of the 3D crystal sample. We present this forward model, we implement it within the stochastic gradient descent optimization framework, and we demonstrate it with simulated and experimental data of nanocrystals with inhomogeneous internal lattice displacement. We find that utilizing a global optimization approach to MR-BCDI affords a reliable path to convergence of data which is otherwise challenging to reconstruct.
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USDOE
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-023-01022-7