Multigrain crystallography

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Standard

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.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Harvard

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. DOI: 10.1524/zkri.2012.1438

APA

CBE

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. 227(1):63-78. Available from: 10.1524/zkri.2012.1438

MLA

Vancouver

Sørensen HO, Schmidt S, Wright JP, Vaughan GBM, Techert S, Garman EF et al. Multigrain crystallography. Zeitschrift für Kristallographie - Crystalline Materials. 2012;227(1):63-78. Available from, DOI: 10.1524/zkri.2012.1438

Author

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, Vol. 227, No. 1, 2012, p. 63-78.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Bibtex

@article{99eaf5f7021e46faa48ff1e23216ad96,
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 = "Sørensen, {Henning Osholm} and Søren 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",
volume = "227",
pages = "63--78",
journal = "Zeitschrift für Kristallographie - Crystalline Materials",
issn = "2194-4946",
publisher = "Oldenbourg Wissenschaftsverlag GmbH",
number = "1",

}

RIS

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

T2 - Zeitschrift für Kristallographie - Crystalline Materials

JF - Zeitschrift für Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 1

ER -