What is it about?

This is a sequel to the 2009/10 article, with three improvements in computational technique introduced. The implementation of the computer codes on parallel processors of a PC is discussed.

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Why is it important?

The replacement of the sine sum by a fast Fourier transform (FFT) brings a significant improvement in computational time, as does the exploitation of crystal symmetry. Further, analytical, rather than discrete probability arguments lead to a better treatment of disordered crystals.


Taken together with the 2009/10 article, a flexible basis now exists for the modelling of powder diffraction from ordered or disordered crystals of variable size and shape. Further work is needed in order to handle line shapes acceptably. Moreover, there is potential for improving computational time further.

Professor Noel William Thomas
Hochschule Koblenz

Read the Original

This page is a summary of: A Fourier transform method for powder diffraction based on the Debye scattering equation, Acta Crystallographica Section A Foundations of Crystallography, October 2011, International Union of Crystallography, DOI: 10.1107/s0108767311029825.
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