• Sørensen, H.O.; Schmidt, S.; Wright, J. P.; Vaughan, G.B.M.; Techert, S., Garman, E.F.; Oddershede, J.; Davaasambuu, J.: Paithankar, K.S.; Gundlach, C.; Poulsen, H.F.: Multigrain crystallography. Zeitschrift für Kristallographie 227 (2012), p. 63-78

10.1524/zkri.2012.1438

Abstract:
We summarize exploratory work on multi-grain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated samplewith up to several hundred grains in transmission geome-try on a rotary table and a 2D detector. Novel algorithmsare presented for indexing, integration and filtering withemphasis on handling the complications of spot overlapand the need for on-line analysis. The structure solutionand refinement steps are performed by conventional single crystal programs. Simulations are used to verify thealgorithms and to probe the overall limitations of themethodology in terms of number of grains, size of unitcell and direct space resolution. First experimental resultsin the fields of chemistry, structural biology and time-re-solved studies in photochemistry are presented. As anoutlook, the concept ofTotalCrystallographyis intro-duced, defined as the simultaneous characterization of the3D atomic, and 3D grain-scale structure of polycrystallinespecimens with phases of unknown composition andstructure.