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Automatic indexing of area-detector data of periodic and aperiodic crystals

Titelangaben

Pilz, Katrin ; Estermann, Michael ; van Smaalen, Sander:
Automatic indexing of area-detector data of periodic and aperiodic crystals.
In: Journal of Applied Crystallography. Bd. 35 (2002) Heft 2 . - S. 253-260.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889802001838

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Abstract

An autoindexing procedure is described that produces the indexing of diffraction data of aperiodic crystals. The procedure has been designed for indexing the data obtained with an area detector, but it can also be applied to data obtained with a single-point detector. The essential step in the indexing process is the ability to discriminate between reflections that fit to a reciprocal lattice, the satellite reflections and possible reflections that do not belong to this indexing. To achieve this goal, the refinement of the orientation matrix and the diffractometer parameters is made an intrinsic part of the process of indexing. The proposed autoindexing procedure has been implemented in a computer program called \it BAYINDEX. Successful application to data sets of three different one-dimensionally modulated structures, one two-dimensionally modulated structure and a periodic crystal is presented. Very good agreement between experimental and theoretical reflection positions is found. The indexing produced by BAYINDEX can serve as the basis for integration routines.

Weitere Angaben

Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Keywords: autoindexing; area-detector data; periodic crystals; aperiodic crystals; computer programs
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie > Lehrstuhl Kristallographie - Univ.-Prof. Dr. Sander van Smaalen
Fakultäten
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 21 Mär 2016 10:45
Letzte Änderung: 21 Mär 2016 10:45
URI: https://eref.uni-bayreuth.de/id/eprint/31928