Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 51, Issue -, Pages 1492-1497Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576718010002
Keywords
neutron diffraction; pair distribution functions; constant-wavelength neutron instruments; computer programs
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Funding
- DOE Office of Science [DE-SC0012704]
- New York State BNL Big Data Science Capital Project under the US Department of Energy [DE-SC-00112704]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES) [DE-SC00112704]
- Albemarle Catalysts Company BV
- NWO (Netherlands Organization for Scientific Research) [TKINCI.2015.005]
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PDFgetN3, a new software tool for the extraction of pair distribution functions (PDFs) from neutron powder diffraction intensity data, is described. Its use is demonstrated with constant-wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. The quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron X-ray scattering.
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