Extended range X-ray pair distribution functions

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.

doi:10.1016/j.nima.2019.163318

Extended range X-ray pair distribution functions

Journal Article · Wed Dec 18 23:00:00 EST 2019 · Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment

DOI:https://doi.org/10.1016/j.nima.2019.163318· OSTI ID:1606505

Benmore, C. J. ^[1]; Alderman, O. L.G. ^[2]; Robinson, D. ^[1]; Jennings, G. ^[1]; Tamalonis, A. ^[2]; Ilavsky, J. ^[1]; Clark, E. ^[2]; Soignard, E. ^[3]; Yarger, J. L. ^[3]; Weber, J. K. R. ^[4]

Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Materials Development, Inc., Arlington Heights, IL (United States)
Arizona State Univ., Tempe, AZ (United States)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Materials Development, Inc., Arlington Heights, IL (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1606505

Alternate ID(s):: OSTI ID: 1702602

Journal Information:: Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment, Journal Name: Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment Journal Issue: C Vol. 955; ISSN 0168-9002

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

Glassy Carbon as an Absolute Intensity Calibration Standard for Small-Angle Scattering Zhang, Fan; Ilavsky, Jan; Long, Gabrielle G. Metallurgical and Materials Transactions A, Vol. 41, Issue 5 https://doi.org/10.1007/s11661-009-9950-x	journal	August 2009
Neutron scattering from vitreous silica. V. The structure of vitreous silica: What have we learned from 60 years of diffraction studies? Wright, Adrian C. Journal of Non-Crystalline Solids, Vol. 179 https://doi.org/10.1016/0022-3093(94)90687-4	journal	November 1994
SAXS/WAXS studies of the devitrification of Cr-doped cordierite glass using synchrotron radiation 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 https://doi.org/10.1016/0168-583X(95)00196-4	journal	May 1995
Nanocrystalline diamond Williams, O. A. Diamond and Related Materials, Vol. 20, Issue 5-6 https://doi.org/10.1016/j.diamond.2011.02.015	journal	May 2011
Results on disordered materials from the GEneral Materials diffractometer, GEM, at ISIS Hannon, Alex C. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 551, Issue 1 https://doi.org/10.1016/j.nima.2005.07.053	journal	October 2005
Area detector corrections for high quality synchrotron X-ray structure factor measurements 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 https://doi.org/10.1016/j.nima.2011.09.031	journal	January 2012
Small-angle X-ray scattering (SAXS) studies of the structure of mesoporous silicas Zienkiewicz-Strzałka, M.; Skibińska, M.; Pikus, S. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 411 https://doi.org/10.1016/j.nimb.2017.03.028	journal	November 2017
A SAXS-WAXS study of the endothermic transitions in amorphous or supercooled liquid itraconazole Benmore, C. J.; Mou, Q.; Benmore, K. J. Thermochimica Acta, Vol. 644 https://doi.org/10.1016/j.tca.2016.10.004	journal	November 2016
A Combined SAXS/WAXS/XAFS Setup Capable of Observing Concurrent Changes Across the Nano-to-Micrometer Size Range in Inorganic Solid Crystallization Processes Beale, Andrew M.; van der Eerden, Ad M. J.; Jacques, Simon D. M. Journal of the American Chemical Society, Vol. 128, Issue 38 https://doi.org/10.1021/ja062580r	journal	September 2006
Melt-Quenched Glasses of Metal–Organic Frameworks Bennett, Thomas D.; Yue, Yuanzheng; Li, Peng Journal of the American Chemical Society, Vol. 138, Issue 10 https://doi.org/10.1021/jacs.5b13220	journal	March 2016
Topological versus chemical ordering in network glasses at intermediate and extended length scales Salmon, Philip S.; Martin, Richard A.; Mason, Philip E. Nature, Vol. 435, Issue 7038 https://doi.org/10.1038/nature03475	journal	May 2005
NIH Image to ImageJ: 25 years of image analysis Schneider, Caroline A.; Rasband, Wayne S.; Eliceiri, Kevin W. Nature Methods, Vol. 9, Issue 7 https://doi.org/10.1038/nmeth.2089	journal	June 2012
First in-situ SAXS studies of the mesostructuration of spherical silica and titania particles during spray-drying process Boissiere, C.; Grosso, D.; Amenitsch, H. Chem. Commun., Issue 22 https://doi.org/10.1039/B308694A	journal	January 2003
Mesoporous SiO ₂ thin films containing photoluminescent ZnO nanoparticles and simultaneous SAXS/WAXS/ellipsometry experiments Krins, Natacha; Bass, John D.; Julián-López, Béatrice J. Mater. Chem., Vol. 21, Issue 4 https://doi.org/10.1039/C0JM02823A	journal	January 2011
Real space functions from experimental small angle scattering data Fritz-Popovski, Gerhard; Bergmann, Alexander; Glatter, Otto Physical Chemistry Chemical Physics, Vol. 13, Issue 13 https://doi.org/10.1039/c0cp01332c	journal	January 2011
Diffraction Pattern and Structure of Noncrystalline BeF ₂ and SiO ₂ at 25°C Narten, A. H. The Journal of Chemical Physics, Vol. 56, Issue 5 https://doi.org/10.1063/1.1677473	journal	March 1972
NIMROD: The Near and InterMediate Range Order Diffractometer of the ISIS second target station Bowron, D. T.; Soper, A. K.; Jones, K. Review of Scientific Instruments, Vol. 81, Issue 3 https://doi.org/10.1063/1.3331655	journal	March 2010
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4790861	journal	February 2013
A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys Faber, T. E.; Ziman, J. M. Philosophical Magazine, Vol. 11, Issue 109 https://doi.org/10.1080/14786436508211931	journal	January 1965
Phase transformations in oxides above 2000°C: experimental technique development Ushakov, Sergey V.; Maram, Pardha S.; Kapush, Denys Advances in Applied Ceramics, Vol. 117, Issue sup1 https://doi.org/10.1080/17436753.2018.1516267	journal	October 2018
Neutron diffraction by germania, silica and radiation-damaged silica glasses Lorch, E. Journal of Physics C: Solid State Physics, Vol. 2, Issue 2 https://doi.org/10.1088/0022-3719/2/2/305	journal	February 1969
Small-angle scattering studies of biological macromolecules in solution Svergun, Dmitri I.; Koch, Michel H. J. Reports on Progress in Physics, Vol. 66, Issue 10 https://doi.org/10.1088/0034-4885/66/10/R05	journal	September 2003
Temperature-dependent structural heterogeneity in calcium silicate liquids Benmore, C. J.; Weber, J. K. R.; Wilding, M. C. Physical Review B, Vol. 82, Issue 22 https://doi.org/10.1103/PhysRevB.82.224202	journal	December 2010
A comparison of various commonly used correlation functions for describing total scattering Keen, David A. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889800019993	journal	April 2001
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
Extracting the pair distribution function from white-beam X-ray total scattering data Soper, Alan K.; Barney, Emma R. Journal of Applied Crystallography, Vol. 44, Issue 4 https://doi.org/10.1107/S0021889811021455	journal	June 2011
Nika : software for two-dimensional data reduction Ilavsky, Jan Journal of Applied Crystallography, Vol. 45, Issue 2 https://doi.org/10.1107/S0021889812004037	journal	March 2012
On the use of modification functions when Fourier transforming total scattering data Soper, Alan K.; Barney, Emma R. Journal of Applied Crystallography, Vol. 45, Issue 6 https://doi.org/10.1107/S002188981203960X	journal	October 2012
Small-angle scattering. Information content and error analysis Moore, P. B. Journal of Applied Crystallography, Vol. 13, Issue 2 https://doi.org/10.1107/S002188988001179X	journal	April 1980
On the correction of reflection intensities recorded on imaging plates for incomplete absorption in the phosphor layer. Zaleski, J.; Wu, G.; Coppens, P. Journal of Applied Crystallography, Vol. 31, Issue 2 https://doi.org/10.1107/S0021889897018062	journal	April 1998
Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles Farrow, Christopher L.; Billinge, Simon J. L. Acta Crystallographica Section A Foundations of Crystallography, Vol. 65, Issue 3, p. 232-239 https://doi.org/10.1107/S0108767309009714	journal	April 2009
FIT2D : a multi-purpose data reduction, analysis and visualization program Hammersley, A. P. Journal of Applied Crystallography, Vol. 49, Issue 2 https://doi.org/10.1107/S1600576716000455	journal	March 2016
NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering Allen, Andrew J.; Zhang, Fan; Kline, R. Joseph Journal of Applied Crystallography, Vol. 50, Issue 2 https://doi.org/10.1107/S1600576717001972	journal	March 2017
A simple correction for the parallax effect in X-ray pair distribution function measurements Marlton, Frederick; Ivashko, Oleh; Zimmerman, Martin v. Journal of Applied Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/S1600576719011580	journal	September 2019
Synchrotron X-ray Scattering Measurements of Disordered Materials Kohara, Shinji; Ohara, Koji; Tajiri, Hiroo Zeitschrift für Physikalische Chemie, Vol. 230, Issue 3 https://doi.org/10.1515/zpch-2015-0654	journal	January 2016
A Review of High-Energy X-Ray Diffraction from Glasses and Liquids Benmore, C. J. ISRN Materials Science, Vol. 2012 https://doi.org/10.5402/2012/852905	journal	January 2012

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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

Extended range X-ray pair distribution functions

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