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PDFgetN3 : atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections
Author(s) -
Juhás Pavol,
Louwen Jaap N.,
van Eijck Lambert,
Vogt Eelco T. C.,
Billinge Simon J. L.
Publication year - 2018
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576718010002
Subject(s) - neutron diffraction , diffractometer , powder diffractometer , powder diffraction , neutron , neutron scattering , diffraction , materials science , synchrotron , computational physics , crystallography , physics , optics , nuclear physics , chemistry , crystal structure
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.