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

Journal Article · · Journal of Applied Crystallography (Online)
 [1];  [2]
  1. Univ. of Erlangen-Nuremberg (Germany)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1630489
Journal Information:
Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 3 Vol. 53; ISSN 1600-5767; ISSN JACGAR
Publisher:
International Union of CrystallographyCopyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (14)

Figure 1(p. 3)figure Figure 1
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Table 1(p. 6)table Table 1
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Figure 12(p. 10)figure Figure 12
Table 2(p. 11)table Table 2

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