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

Abstract

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.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
  2. Albemarle Catalysts Company BV, Amsterdam (The Netherlands)
  3. Delft Univ. of Technology, Delft (The Netherlands)
  4. Albemarle Catalysts Company BV, Amsterdam (The Netherlands); Utrecht Univ., Utrecht (The Netherlands)
  5. Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (SC-21)
OSTI Identifier:
1439450
Report Number(s):
BNL-205721-2018-JAAM
Journal ID: ISSN 1600-5767
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Volume: 51; Journal Issue: 5; Journal ID: ISSN 1600-5767
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING

Citation Formats

Juhas, Pavol, Louwen, Jaap N., Van Eijck, Lambert, Vogt, Eelco T. C., and Billinge, Simon J. L. PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections. United States: N. p., 2018. Web. doi:10.1107/S1600576718010002.
Juhas, Pavol, Louwen, Jaap N., Van Eijck, Lambert, Vogt, Eelco T. C., & Billinge, Simon J. L. PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections. United States. doi:10.1107/S1600576718010002.
Juhas, Pavol, Louwen, Jaap N., Van Eijck, Lambert, Vogt, Eelco T. C., and Billinge, Simon J. L. Thu . "PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections". United States. doi:10.1107/S1600576718010002. https://www.osti.gov/servlets/purl/1439450.
@article{osti_1439450,
title = {PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections},
author = {Juhas, Pavol and Louwen, Jaap N. and Van Eijck, Lambert and Vogt, Eelco T. C. and Billinge, Simon J. L.},
abstractNote = {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.},
doi = {10.1107/S1600576718010002},
journal = {Journal of Applied Crystallography (Online)},
issn = {1600-5767},
number = 5,
volume = 51,
place = {United States},
year = {2018},
month = {8}
}

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Works referenced in this record:

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