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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:
Accepted Manuscript
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Name: Journal of Applied Crystallography (Online); 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)},
number = 5,
volume = 51,
place = {United States},
year = {2018},
month = {8}
}

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Works referenced in this record:

Towards a robust ad hoc data correction approach that yields reliable atomic pair distribution functions from powder diffraction data
journal, October 2013


PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data
journal, August 2000

  • Peterson, P. F.; Gutmann, M.; Proffen, Th.
  • Journal of Applied Crystallography, Vol. 33, Issue 4
  • DOI: 10.1107/S0021889800007123

Electric field gradients and charge density in corundum, α-Al 2 O 3
journal, September 1982

  • Lewis, J.; Schwarzenbach, D.; Flack, H. D.
  • Acta Crystallographica Section A, Vol. 38, Issue 5
  • DOI: 10.1107/S0567739482001478

The nanostructure problem
journal, March 2010


LXVI. X-ray measurement of the thermal expansion of pure nickel
journal, April 1936

  • Owen, E. A.; Yates, E. L.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 21, Issue 142
  • DOI: 10.1080/14786443608561628

Choice of collimators for a crystal spectrometer for neutron diffraction
journal, October 1958


RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers
journal, August 1989


PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
journal, July 2004

  • Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L.
  • Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678
  • DOI: 10.1107/S0021889804011744

Refinement of the α Al 2 O 3 , Ti 2 O 3 , V 2 O 3 and Cr 2 O 3 structures*
journal, August 1962


A structural investigation of α-Al 2 O 3 at 2170 K
journal, February 1980

  • Ishizawa, N.; Miyata, T.; Minato, I.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 2
  • DOI: 10.1107/S0567740880002981

High-temperature thermal expansion of six metallic elements measured by dilatation method and X-ray diffraction
journal, February 1988

  • Suh, In-Kook; Ohta, H.; Waseda, Y.
  • Journal of Materials Science, Vol. 23, Issue 2
  • DOI: 10.1007/BF01174717

Design and performance of a novel neutron powder diffractometer: PEARL at TU Delft
journal, August 2016

  • van Eijck, L.; Cussen, L. D.; Sykora, G. J.
  • Journal of Applied Crystallography, Vol. 49, Issue 5
  • DOI: 10.1107/S160057671601089X

Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O
journal, April 1990

  • Kirfel, A.; Eichhorn, K.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 46, Issue 4
  • DOI: 10.1107/S0108767389012596

Extracting the pair distribution function from white-beam X-ray total scattering data
journal, June 2011


PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
journal, March 2013


Simultaneous structure and size–strain refinement by the Rietveld method
journal, August 1990


GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013


Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems
journal, September 2015

  • Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao
  • Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568
  • DOI: 10.1107/S2053273315014473

Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function
journal, October 2011


Precision Determination of Lattice Constants
journal, October 1935

  • Jette, Eric R.; Foote, Frank
  • The Journal of Chemical Physics, Vol. 3, Issue 10
  • DOI: 10.1063/1.1749562

FIT2D : a multi-purpose data reduction, analysis and visualization program
journal, March 2016


Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

  • Hammersley, A. P.; Svensson, S. O.; Hanfland, M.
  • High Pressure Research, Vol. 14, Issue 4-6, p. 235-248
  • DOI: 10.1080/08957959608201408