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

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.

doi:10.1038/s41524-023-01022-7

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

Journal Article · 23 May 2023 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-023-01022-7 · OSTI ID:1974823

; Frazer, Travis D.;

; Harmon, Katherine J.;

; Allain, Marc;

; Dibos, Alan; Poudyal, Ishwor;

; Nashed, Youssef S. G.; Heremans, F. Joseph;

; Cao, Yue; Hruszkewycz, Stephan O.

Abstract 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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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: European Research Council (ERC); National Quantum Information Science Research Center; USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1974823

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 9; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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