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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.


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Volume 227, Issue 1

Issues

Multigrain crystallography

Henning O. Sørensen
  • 1 Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Søren Schmidt
  • 2 Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Jonathan P. Wright / Gavin B. M. Vaughan / Simone Techert
  • 5 Max-Planck-Institute for Biophysical Chemistry, Dept. Structural Dynamics of (Bio)chemial Systems, Göttingen, Deutschland
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Elspeth F. Garman / Jette Oddershede
  • 7 Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
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/ Jav Davaasambuu / Karthik S. Paithankar / Carsten Gundlach / Henning F. Poulsen
Published Online: 2011-12-20 | DOI: https://doi.org/10.1524/zkri.2012.1438

Abstract

We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.

Keywords: Multigrain crystallography; 3DXRD microscopy; Crystal structure determination; Polycrystal diffraction; Crystal indexing

About the article

* Correspondence address: Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Frederiksborgvej 399, Centre for Fundamental Research, 4000 Roskilde, Dänemark


Published Online: 2011-12-20

Published in Print: 2012-01-01


Citation Information: Zeitschrift für Kristallographie Crystalline Materials, Volume 227, Issue 1, Pages 63–78, ISSN (Print) 0044-2968, DOI: https://doi.org/10.1524/zkri.2012.1438.

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