A Fourier transform method for powder diffraction based on the Debye scattering equation.

A fast Fourier transform algorithm is introduced into the method recently defined for calculating powder diffraction patterns by means of the Debye scattering equation (DSE) [Thomas (2010). Acta Cryst. A66, 64-77]. For this purpose, conventionally used histograms of interatomic distances are replaced by compound transmittance functions. These may be Fourier transformed to partial diffraction patterns, which sum to give the complete diffraction pattern. They also lead to an alternative analytical expression for the DSE sum, which reveals its convergence behaviour. A means of embedding the DSE approach within the reciprocal-lattice-structure-factor method is indicated, with interpolation methods for deriving the peak profiles of nanocrystalline materials outlined. Efficient calculation of transmittance functions for larger crystallites requires the Patterson group symmetry of the crystals to be taken into account, as shown for α- and β-quartz. The capability of the transmittance functions to accommodate stacking disorder is demonstrated by reference to kaolinite, with a fully analytical treatment of disorder described. Areas of future work brought about by these developments are discussed, specifically the handling of anisotropic atomic displacement parameters, inverse Fourier transformation and the incorporation of instrumental (diffractometer) parameters.