期刊
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS
卷 227, 期 1, 页码 63-78出版社
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.2012.1438
关键词
Multigrain crystallography; 3DXRD microscopy; Crystal structure determination; Polycrystal diffraction; Crystal indexing
资金
- EU
- Danish National Research Foundation
- Danish Councils for Independent Research via the center Danscatt
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 Total Crystallography 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.
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