Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data
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 Rwp is searched using a Genetic Algorithm, and we highlight some recent fundamental developments relating to this methodology.
Yvonne Andersson, Eric J. Mittemeijer and Udo Welzel
S. Habershon et al., "Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data", Materials Science Forum, Vols. 443-444, pp. 11-22, 2004