PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections

Juhas, Pavol; Louwen, Jaap N.; Van Eijck, Lambert; Vogt, Eelco T. C.; Billinge, Simon J. L.

doi:10.1107/S1600576718010002

Title: PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections

Journal Article · 08 August 2018 · Journal of Applied Crystallography (Online)

DOI: https://doi.org/10.1107/S1600576718010002 · OSTI ID:1439450

^[1]; Louwen, Jaap N. ^[2]; Van Eijck, Lambert ^[3]; Vogt, Eelco T. C. ^[4]; Billinge, Simon J. L. ^[5]

Brookhaven National Lab. (BNL), Upton, NY (United States)
Albemarle Catalysts Company BV, Amsterdam (The Netherlands)
Delft Univ. of Technology, Delft (The Netherlands)
Albemarle Catalysts Company BV, Amsterdam (The Netherlands); Utrecht Univ., Utrecht (The Netherlands)
Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

We describe PDFgetN3, a new software tool for the extraction of PDF from neutron powder diffraction intensity data. We demonstrate its use with constant wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology (TU), Delft. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. Here, 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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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (SC-21)

Grant/Contract Number:: SC0012704

OSTI ID:: 1439450

Report Number(s):: BNL--205721-2018-JAAM

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 5 Vol. 51; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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