Exact and fast calculation of the X-ray pair distribution function
Neder R, Proffen T (2020)
Publication Type: Journal article
Publication year: 2020
Journal
Book Volume: 53
Pages Range: 710-721
DOI: 10.1107/S1600576720004616
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.
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APA:
Neder, R., & Proffen, T. (2020). Exact and fast calculation of the X-ray pair distribution function. Journal of Applied Crystallography, 53, 710-721. https://dx.doi.org/10.1107/S1600576720004616
MLA:
Neder, Reinhard, and Thomas Proffen. "Exact and fast calculation of the X-ray pair distribution function." Journal of Applied Crystallography 53 (2020): 710-721.
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