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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]
  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. https://doi.org/10.1016/j.nima.2019.163318.
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
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.
@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 = {2019},
month = {12}
}