Structure Solution from Powder X-Ray Diffraction Data by Genetic Algorithm Techniques, Applied to Organic Materials Generated as Polycrystalline Products from Solid State Processes

Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 2009. Structure Solution from Powder X-Ray Diffraction Data by Genetic Algorithm Techniques, Applied to Organic Materials Generated as Polycrystalline Products from Solid State Processes. Materials and Manufacturing Processes 24 (3) , pp. 293-302. 10.1080/10426910802679279

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Abstract

Many crystalline solids cannot be prepared as single crystals of sufficient size and quality to allow structure determination to be carried out using single crystal X-ray diffraction, and in such cases it is necessary to tackle structure determination using powder X-ray diffraction. This article provides an overview of the direct-space genetic algorithm (GA) technique for solving crystal structures directly from powder X-ray diffraction data, and illustrative examples are presented of the application of this technique in the structure determination of organic materials that can be obtained only by solid state processes that inherently generate polycrystalline products.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Direct-space strategy, Genetic algorithm, Powder X-ray diffraction, Structure solution
Publisher:	Taylor & Francis
ISSN:	1042-6914
Last Modified:	17 Oct 2022 09:51
URI:	https://orca.cardiff.ac.uk/id/eprint/5977

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