Exact and fast calculation of the X-ray pair distribution function

Journal of Applied Crystallography
Reinhard B Neder, Thomas Proffen

Abstract

A fast and exact algorithm to calculate the powder pair distribution function (PDF) for the case of periodic structures is presented. The new algorithm calculates the PDF by a detour via reciprocal space. The calculated normalized total powder diffraction pattern is transferred into the PDF via the sine Fourier transform. The calculation of the PDF via the powder pattern avoids the conventional simplification of X-ray and electron atomic form factors. It is thus exact for these types of radiation, as is the conventional calculation for the case of neutron diffraction. The new algorithm further improves the calculation speed. Additional advantages are the improved detection of errors in the primary data, the handling of preferred orientation, the ease of treatment of magnetic scattering and a large improvement to accommodate more complex instrumental resolution functions.

References

Oct 24, 2006·Acta Crystallographica. Section A, Foundations of Crystallography·Katsuaki KodamaShin Ichi Shamoto
Aug 22, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Matthew G TuckerQun Hui
Aug 22, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C L FarrowS J L Billinge
Jan 15, 2014·Acta Crystallographica. Section A, Foundations and Advances·Benjamin A FrandsenSimon J L Billinge
Oct 8, 2015·Chemical Communications : Chem Comm·Alessandro Mancini, Lorenzo Malavasi
Jul 7, 2018·Acta Crystallographica. Section A, Foundations and Advances·Daniel OldsKatharine Page
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Tatiana E GorelikUte Kaiser

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Citations

May 7, 2021·IUCrJ·Jonas BeyerBo Brummerstedt Iversen
Sep 3, 2021·Acta Crystallographica. Section A, Foundations and Advances·Dmitry ChernyshovWouter van Beek
Nov 18, 2021·Chemical Reviews·Maxwell W Terban, Simon J L Billinge

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Methods Mentioned

BETA
X-ray
electron diffraction
neutron diffraction
coherent
electron scattering
neutron scattering

Software Mentioned

DISCUS
RMCprofile
Rietveld
PDFgui
PDFgetx3

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