Multigrain crystallography

Henning Osholm Sørensen, Søren Schmidt, Jonathan P. Wright, Gavin B. M. Vaughan, Simone Techert, Elspeth F. Garman, Jette Oddershede, Jav Davaasambuu, Karthik S. Paithankar, Carsten Gundlach, Henning Friis Poulsen

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalZeitschrift für Kristallographie - Crystalline Materials
Volume227
Issue number1
Pages (from-to)63-78
ISSN2194-4946
DOIs
Publication statusPublished - 2012

Keywords

  • Polycrystal diffraction
  • Multigrain crystallography
  • Crystal indexing
  • Crystal structure determination
  • 3DXRD microscopy

Cite this

Sørensen, Henning Osholm ; Schmidt, Søren ; Wright, Jonathan P. ; Vaughan, Gavin B. M. ; Techert, Simone ; Garman, Elspeth F. ; Oddershede, Jette ; Davaasambuu, Jav ; Paithankar, Karthik S. ; Gundlach, Carsten ; Poulsen, Henning Friis. / Multigrain crystallography. In: Zeitschrift für Kristallographie - Crystalline Materials. 2012 ; Vol. 227, No. 1. pp. 63-78.
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title = "Multigrain crystallography",
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 = "Polycrystal diffraction, Multigrain crystallography, Crystal indexing, Crystal structure determination, 3DXRD microscopy",
author = "S{\o}rensen, {Henning Osholm} and S{\o}ren Schmidt and Wright, {Jonathan P.} and Vaughan, {Gavin B. M.} and Simone Techert and Garman, {Elspeth F.} and Jette Oddershede and Jav Davaasambuu and Paithankar, {Karthik S.} and Carsten Gundlach and Poulsen, {Henning Friis}",
year = "2012",
doi = "10.1524/zkri.2012.1438",
language = "English",
volume = "227",
pages = "63--78",
journal = "Zeitschrift f{\"u}r Kristallographie - Crystalline Materials",
issn = "2194-4946",
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Sørensen, HO, Schmidt, S, Wright, JP, Vaughan, GBM, Techert, S, Garman, EF, Oddershede, J, Davaasambuu, J, Paithankar, KS, Gundlach, C & Poulsen, HF 2012, 'Multigrain crystallography', Zeitschrift für Kristallographie - Crystalline Materials, vol. 227, no. 1, pp. 63-78. https://doi.org/10.1524/zkri.2012.1438

Multigrain crystallography. / Sørensen, Henning Osholm; Schmidt, Søren; Wright, Jonathan P.; Vaughan, Gavin B. M.; Techert, Simone; Garman, Elspeth F.; Oddershede, Jette; Davaasambuu, Jav; Paithankar, Karthik S.; Gundlach, Carsten; Poulsen, Henning Friis.

In: Zeitschrift für Kristallographie - Crystalline Materials, Vol. 227, No. 1, 2012, p. 63-78.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Multigrain crystallography

AU - Sørensen, Henning Osholm

AU - Schmidt, Søren

AU - Wright, Jonathan P.

AU - Vaughan, Gavin B. M.

AU - Techert, Simone

AU - Garman, Elspeth F.

AU - Oddershede, Jette

AU - Davaasambuu, Jav

AU - Paithankar, Karthik S.

AU - Gundlach, Carsten

AU - Poulsen, Henning Friis

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

KW - Polycrystal diffraction

KW - Multigrain crystallography

KW - Crystal indexing

KW - Crystal structure determination

KW - 3DXRD microscopy

U2 - 10.1524/zkri.2012.1438

DO - 10.1524/zkri.2012.1438

M3 - Journal article

VL - 227

SP - 63

EP - 78

JO - Zeitschrift für Kristallographie - Crystalline Materials

JF - Zeitschrift für Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 1

ER -