TY - JOUR

T1 - Multigrain crystallography

A1 - Sørensen,Henning Osholm

A1 - Schmidt,Søren

A1 - Wright,Jonathan P.

A1 - Vaughan,Gavin B. M.

A1 - Techert,Simone

A1 - Garman,Elspeth F.

A1 - Oddershede,Jette

A1 - Davaasambuu,Jav

A1 - Paithankar,Karthik S.

A1 - Gundlach,Carsten

A1 - Poulsen,Henning Friis

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

PB - Oldenbourg Wissenschaftsverlag GmbH

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

JO - Zeitschrift fuer Kristallographie

JF - Zeitschrift fuer Kristallographie

SN - 0044-2968

IS - 1

VL - 227

SP - 63

EP - 78

ER -