Journal of Applied Crystallography

Volume 46, Part 2 (April 2013)

research papers

J. Appl. Cryst. (2013). 46, 387-390    [ doi:10.1107/S0021889812051886 ]

Indexing of multi-particle diffraction data in a high-pressure single-crystal diffraction experiment

H. Li, X. Li, M. He, Y. Li, J. Liu, G. Shen and Z. Zhang

Abstract: High-pressure single-crystal diffraction experiments often suffer from the crushing of single crystals due to the application of high pressure. Consequently, only diffraction data resulting from several particles in random orientations is available, which cannot be routinely indexed by commonly used methods designed for single-crystal data. A protocol is proposed to index such diffraction data. The techniques of powder pattern indexing are first used to propose the possible lattice parameters, and then a genetic algorithm is applied to determine the orientation of the reciprocal lattice for each of the particles. This protocol has been verified experimentally.

Keywords: multi-particle diffraction data; high-pressure single-crystal diffraction; indexing; orientation matrices; genetic algorithms.

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[ doi:10.1107/S0021889812051886/sc5052sup1.txt ]
LaB6 high-pressure single-crystal diffraction data

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[ doi:10.1107/S0021889812051886/sc5052sup2.txt ]
Ge high-pressure single-crystal diffraction data


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