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Article Dans Une Revue npj Computational Materials Année : 2023

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

Siddharth Maddali
Travis Frazer
  • Fonction : Auteur
Nazar Delegan
Katherine Harmon
  • Fonction : Auteur
Sean Sullivan
Wonsuk Cha
Alan Dibos
  • Fonction : Auteur
Ishwor Poudyal
  • Fonction : Auteur
Saugat Kandel
Youssef Nashed
  • Fonction : Auteur
F. Joseph Heremans
  • Fonction : Auteur
Hoydoo You
Yue Cao
  • Fonction : Auteur
Stephan Hruszkewycz
  • Fonction : Auteur

Résumé

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.

Dates et versions

hal-04412853 , version 1 (23-01-2024)

Identifiants

Citer

Siddharth Maddali, Travis Frazer, Nazar Delegan, Katherine Harmon, Sean Sullivan, et al.. Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization. npj Computational Materials, 2023, 9 (1), pp.77. ⟨10.1038/s41524-023-01022-7⟩. ⟨hal-04412853⟩
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