What is it about?

The physicist Peter Debye derived an equation in 1915, which is usually used to model diffraction from gases and liquids. When applied to randomly oriented crystal grains, as in Powder Diffraction, it enables explicit handling of size, shape and disorder. However this comes with a heavy computational overhead. A new approach to solving this problem is presented.

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Why is it important?

The method used to achieve vast improvements in computational time goes to the heart of Crystallography, employing translational symmetry and Patterson vectors. Size and disorder effects in the clay mineral kaolinite are modelled from first principles.


This work resulted from a period working in the ceramic clay industry, in which considerable frustration was experienced in attempting to interpret diffractograms of clays by conventional methods. This is the beginning of an alternative approach.

Professor Noel William Thomas
Hochschule Koblenz

Read the Original

This page is a summary of: A new approach to calculating powder diffraction patterns based on the Debye scattering equation, Acta Crystallographica Section A Foundations of Crystallography, December 2009, International Union of Crystallography, DOI: 10.1107/s0108767309039890.
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