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  Inter-Bragg crystallographic phase retrieval from shape transforms, stacking faults and substitutional disorder

Chen, J. P. J., Pande, K., Donatelli, J. J., Martin, A. V., Ayyer, K., Chapman, H. N., et al. (2023). Inter-Bragg crystallographic phase retrieval from shape transforms, stacking faults and substitutional disorder. Ultramicroscopy, 249: 113728. doi:10.1016/j.ultramic.2023.113728.

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https://doi.org/10.1016/j.ultramic.2023.113728 (Verlagsversion)
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 Urheber:
Chen, J. P. J.1, 2, Autor
Pande, K.3, Autor
Donatelli, J. J.3, Autor
Martin, A. V.4, Autor
Ayyer, K.5, Autor           
Chapman, H. N.6, Autor
Bean, R.7, Autor
Schmidt, K. E.1, Autor
Kirian, R. A.1, Autor
Affiliations:
1Department of Physics, Arizona State University, ou_persistent22              
2Department of Electrical and Computer Engineering, University of Canterbury, ou_persistent22              
3Center for Advanced Mathematics for Energy Research Applications, Lawrence Berkeley National Laboratory, ou_persistent22              
4School of Science, RMIT University, ou_persistent22              
5Computational Nanoscale Imaging, Condensed Matter Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012829              
6Center for Free-Electron Laser Science, ou_persistent22              
7European XFEL, ou_persistent22              

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Schlagwörter: Shape transform phasing, Lattice occupancy model, Crystal disorder, Phase retrieval, Iterative projection algorithms
 Zusammenfassung: One of the brilliant ideas of John Spence when he saw the first diffraction patterns from the Linac Coherent Light Source was that one could solve the crystallographic phase problem by utilising the intensities between Bragg peaks. Because these intensities are due to the Fourier transform of the shape of the crystal, the approach came to be known as “shape-transform phasing.”

Shape-transform phasing was developed over the next ten years and formed the basis for many other interesting ideas and pursuits. Here we describe the current best implementation of the original idea using a lattice occupancy formalism and show that certain types of crystal defects can also be modelled via this approach, allowing the molecular structure to be recovered from the additional information offered by the inter-Bragg intensities from these crystal defects.

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Sprache(n): eng - English
 Datum: 2023-03-032022-11-042023-03-272023-04-062023-07
 Publikationsstatus: Erschienen
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1016/j.ultramic.2023.113728
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Projektname : JPJC acknowledges support from the Marsden Fast-Start fund. RAK acknowledges support from NSF Award DBI-1943448. JPJC, KES and RAK acknowledge support from NSF Award DBI-1231306. We heartily acknowledge the support, guidance, mentorship, and friendship of John C. H. Spence.
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Titel: Ultramicroscopy
  Kurztitel : Ultramicroscopy
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Amsterdam : Elsevier
Seiten: - Band / Heft: 249 Artikelnummer: 113728 Start- / Endseite: - Identifikator: ISSN: 0304-3991
CoNE: https://pure.mpg.de/cone/journals/resource/954925512451