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Title: Extended range X-ray pair distribution functions

Abstract

Here we describe a dual detector system for high-energy X-ray, simultaneous, small and wide-angle X-ray scattering (SAXS and WAXS), designed to extract extended-range pair distribution functions (ER-PDF) for disordered materials. The hardware and software provides continuous reciprocal space coverage over atomic to nanometer length-scales. Details of the varying resolution, splicing of data and normalization on an absolute scale are outlined. In addition, the combination of SAXS and WAXS theory is considered with a view to enabling a direct Fourier transformation of the structure factor spanning multiple length-scales into real space. Important distinctions between the ER-PDF and the pair distance distribution function (PDDF) representations are demonstrated. It is shown that when the SAXS intensity in the structure factor, S(Q), is similar to the WAXS intensity, the contributions to the ER-PDF are minimal. However, when the SAXS S(Q) intensities are substantially stronger than the WAXS, the ER-PDF can provide important structural information on the local, intermediate and nanometer length-scales. Notably, the ER-PDF method provides direct information on particle sizes and their density distributions, overcoming the limitations of PDDF analysis for densely packed systems.

Authors:
 [1];  [2];  [1];  [1];  [2];  [1];  [2];  [3];  [3];  [4]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  2. Materials Development, Inc., Arlington Heights, IL (United States)
  3. Arizona State Univ., Tempe, AZ (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Materials Development, Inc., Arlington Heights, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1606505
Alternate Identifier(s):
OSTI ID: 1702602
Grant/Contract Number:  
AC02-06CH11357; SC0015241
Resource Type:
Accepted Manuscript
Journal Name:
Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment
Additional Journal Information:
Journal Volume: 955; Journal Issue: C; Journal ID: ISSN 0168-9002
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; Pair distribution function; disordered materials; pair distance distribution function; small angle scattering; wide angle scattering; x-ray diffraction

Citation Formats

Benmore, C. J., Alderman, O. L.G., Robinson, D., Jennings, G., Tamalonis, A., Ilavsky, J., Clark, E., Soignard, E., Yarger, J. L., and Weber, J. K. R. Extended range X-ray pair distribution functions. United States: N. p., 2019. Web. doi:10.1016/j.nima.2019.163318.
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Benmore, C. J., Alderman, O. L.G., Robinson, D., Jennings, G., Tamalonis, A., Ilavsky, J., Clark, E., Soignard, E., Yarger, J. L., & Weber, J. K. R. Extended range X-ray pair distribution functions. United States. https://doi.org/10.1016/j.nima.2019.163318
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Benmore, C. J., Alderman, O. L.G., Robinson, D., Jennings, G., Tamalonis, A., Ilavsky, J., Clark, E., Soignard, E., Yarger, J. L., and Weber, J. K. R. Thu . "Extended range X-ray pair distribution functions". United States. https://doi.org/10.1016/j.nima.2019.163318. https://www.osti.gov/servlets/purl/1606505.
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@article{osti_1606505,
title = {Extended range X-ray pair distribution functions},
author = {Benmore, C. J. and Alderman, O. L.G. and Robinson, D. and Jennings, G. and Tamalonis, A. and Ilavsky, J. and Clark, E. and Soignard, E. and Yarger, J. L. and Weber, J. K. R.},
abstractNote = {Here we describe a dual detector system for high-energy X-ray, simultaneous, small and wide-angle X-ray scattering (SAXS and WAXS), designed to extract extended-range pair distribution functions (ER-PDF) for disordered materials. The hardware and software provides continuous reciprocal space coverage over atomic to nanometer length-scales. Details of the varying resolution, splicing of data and normalization on an absolute scale are outlined. In addition, the combination of SAXS and WAXS theory is considered with a view to enabling a direct Fourier transformation of the structure factor spanning multiple length-scales into real space. Important distinctions between the ER-PDF and the pair distance distribution function (PDDF) representations are demonstrated. It is shown that when the SAXS intensity in the structure factor, S(Q), is similar to the WAXS intensity, the contributions to the ER-PDF are minimal. However, when the SAXS S(Q) intensities are substantially stronger than the WAXS, the ER-PDF can provide important structural information on the local, intermediate and nanometer length-scales. Notably, the ER-PDF method provides direct information on particle sizes and their density distributions, overcoming the limitations of PDDF analysis for densely packed systems.},
doi = {10.1016/j.nima.2019.163318},
journal = {Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment},
number = C,
volume = 955,
place = {United States},
year = {Thu Dec 19 00:00:00 EST 2019},
month = {Thu Dec 19 00:00:00 EST 2019}
}
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https://doi.org/10.1016/j.nima.2019.163318
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Works referenced in this record:

NIMROD: The Near and InterMediate Range Order Diffractometer of the ISIS second target station
journal, March 2010

  • Bowron, D. T.; Soper, A. K.; Jones, K.
  • Review of Scientific Instruments, Vol. 81, Issue 3
  • DOI: 10.1063/1.3331655

Synchrotron X-ray Scattering Measurements of Disordered Materials
journal, January 2016

  • Kohara, Shinji; Ohara, Koji; Tajiri, Hiroo
  • Zeitschrift für Physikalische Chemie, Vol. 230, Issue 3
  • DOI: 10.1515/zpch-2015-0654

A Combined SAXS/WAXS/XAFS Setup Capable of Observing Concurrent Changes Across the Nano-to-Micrometer Size Range in Inorganic Solid Crystallization Processes
journal, September 2006

  • Beale, Andrew M.; van der Eerden, Ad M. J.; Jacques, Simon D. M.
  • Journal of the American Chemical Society, Vol. 128, Issue 38
  • DOI: 10.1021/ja062580r

Mesoporous SiO 2 thin films containing photoluminescent ZnO nanoparticles and simultaneous SAXS/WAXS/ellipsometry experiments
journal, January 2011

  • Krins, Natacha; Bass, John D.; Julián-López, Béatrice
  • J. Mater. Chem., Vol. 21, Issue 4
  • DOI: 10.1039/C0JM02823A

First in-situ SAXS studies of the mesostructuration of spherical silica and titania particles during spray-drying process
journal, January 2003

  • Boissiere, C.; Grosso, D.; Amenitsch, H.
  • Chem. Commun., Issue 22
  • DOI: 10.1039/B308694A

SAXS/WAXS studies of the devitrification of Cr-doped cordierite glass using synchrotron radiation
journal, May 1995

  • Oversluizen, M.; Bras, W.; Greaves, G. N.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 97, Issue 1-4
  • DOI: 10.1016/0168-583X(95)00196-4

Phase transformations in oxides above 2000°C: experimental technique development
journal, October 2018

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

Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles
journal, April 2009

  • Farrow, Christopher L.; Billinge, Simon J. L.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 65, Issue 3, p. 232-239
  • DOI: 10.1107/S0108767309009714

A SAXS-WAXS study of the endothermic transitions in amorphous or supercooled liquid itraconazole
journal, November 2016

A Review of High-Energy X-Ray Diffraction from Glasses and Liquids
journal, January 2012

Results on disordered materials from the GEneral Materials diffractometer, GEM, at ISIS
journal, October 2005

  • Hannon, Alex C.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 551, Issue 1
  • DOI: 10.1016/j.nima.2005.07.053

Topological versus chemical ordering in network glasses at intermediate and extended length scales
journal, May 2005

  • Salmon, Philip S.; Martin, Richard A.; Mason, Philip E.
  • Nature, Vol. 435, Issue 7038
  • DOI: 10.1038/nature03475

Small-angle scattering. Information content and error analysis
journal, April 1980

Diffraction Pattern and Structure of Noncrystalline BeF 2 and SiO 2 at 25°C
journal, March 1972

  • Narten, A. H.
  • The Journal of Chemical Physics, Vol. 56, Issue 5
  • DOI: 10.1063/1.1677473

A comparison of various commonly used correlation functions for describing total scattering
journal, April 2001

A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys
journal, January 1965

Area detector corrections for high quality synchrotron X-ray structure factor measurements
journal, January 2012

  • Skinner, Lawrie B.; Benmore, Chris J.; Parise, John B.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 662, Issue 1
  • DOI: 10.1016/j.nima.2011.09.031

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

NIH Image to ImageJ: 25 years of image analysis
journal, June 2012

  • Schneider, Caroline A.; Rasband, Wayne S.; Eliceiri, Kevin W.
  • Nature Methods, Vol. 9, Issue 7
  • DOI: 10.1038/nmeth.2089

Temperature-dependent structural heterogeneity in calcium silicate liquids
journal, December 2010

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

On the correction of reflection intensities recorded on imaging plates for incomplete absorption in the phosphor layer.
journal, April 1998

Glassy Carbon as an Absolute Intensity Calibration Standard for Small-Angle Scattering
journal, August 2009

  • Zhang, Fan; Ilavsky, Jan; Long, Gabrielle G.
  • Metallurgical and Materials Transactions A, Vol. 41, Issue 5
  • DOI: 10.1007/s11661-009-9950-x

NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering
journal, March 2017

  • Allen, Andrew J.; Zhang, Fan; Kline, R. Joseph
  • Journal of Applied Crystallography, Vol. 50, Issue 2
  • DOI: 10.1107/S1600576717001972

On the use of modification functions when Fourier transforming total scattering data
journal, October 2012

Neutron diffraction by germania, silica and radiation-damaged silica glasses
journal, February 1969

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
journal, February 2013

  • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790861

Nanocrystalline diamond
journal, May 2011

Real space functions from experimental small angle scattering data
journal, January 2011

  • Fritz-Popovski, Gerhard; Bergmann, Alexander; Glatter, Otto
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 13
  • DOI: 10.1039/c0cp01332c

Small-angle X-ray scattering (SAXS) studies of the structure of mesoporous silicas
journal, November 2017

  • Zienkiewicz-Strzałka, M.; Skibińska, M.; Pikus, S.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 411
  • DOI: 10.1016/j.nimb.2017.03.028

Melt-Quenched Glasses of Metal–Organic Frameworks
journal, March 2016

  • Bennett, Thomas D.; Yue, Yuanzheng; Li, Peng
  • Journal of the American Chemical Society, Vol. 138, Issue 10
  • DOI: 10.1021/jacs.5b13220
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