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HomeMaterials Science ForumMaterials Science Forum Vols. 443-444Fundamental Developments in Direct-Space...

Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data

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Abstract:

Solids that can be prepared only as microcrystalline powders are not suitable for structural investigation using single crystal diffraction techniques, and it is necessary instead to carry out structure determination using powder diffraction data. In this paper, we focus on a direct-space strategy for solving crystal structures directly from powder diffraction data in which a hypersurface based on the powder profile R-factor R_wp is searched using a Genetic Algorithm, and we highlight some recent fundamental developments relating to this methodology.

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Periodical:

Materials Science Forum (Volumes 443-444)

Pages:

11-22

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.443-444.11

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Online since:

January 2004

Authors:

Scott Habershon, David Albesa-Jové, Eugene Y. Cheung, Giles W. Turner, Roy L. Johnston, Kenneth D.M. Harris

Keywords:

Energy, Genetic Algorithm (GA), Powder Diffraction, Structure Solution

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© 2004 Trans Tech Publications Ltd. All Rights Reserved

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