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Fast synthesis and refinement of the atomic pair distribution function

DOI: 10.1107/S1600576715007487 DOI Help

Authors: A. A. Coelho (72 Cedar Street, Brisbane) , Philip Chater (Diamond Light Source) , A. Kern (Bruker AXS GmbH)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Applied Crystallography , VOL 48 , PAGES 869 - 875

State: Published (Approved)
Published: June 2015

Abstract: A fast method for calculating the atomic pair distribution function is described in the context of performing refinements of structural models. Central to the speed of synthesis is the approximation of Gaussian functions of varying full width at half maximums using a narrower Gaussian with a fixed full width at half maximum. The initial Gaussians are initially laid down as delta functions which are then convoluted with the narrower Gaussian to form the final pattern. The net result is an algorithm that has been included in the Rietveld refinement computer program TOPAS that synthesises and refines structural parameters a factor of 300 to 1000 times faster than alternate algorithms/programs with speed advantages increasing as the number of atomic pairs increase.

Journal Keywords: Pair Distribution Function; Gaussian Approximation; Refinement; Convolution.

Subject Areas: Physics

Technical Areas: Theoretical Physics