Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 48, Issue -, Pages 1651-1659Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576715016581
Keywords
pair distribution function data analysis; shape functions; nanostructured systems; DShaper
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Funding
- Department of Energy's Office of Basic Energy Sciences
- US Department of Energy, Office of Science, Office of Basic Energy Sciences, Early Career Research Program award [KC040602]
- Laboratory Directed Research and Development Program at Los Alamos National Laboratory
- Los Alamos National Security LLC under DOE [DE-AC52-06NA25396]
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This article discusses the potential problems and currently available solutions in modeling powder-diffraction-based pair distribution function (PDF) data from systems where morphological feature information content includes distances in the nanometre length scale, such as finite nanoparticles, nanoporous networks and nanoscale precipitates in bulk materials. The implications of an experimental finite minimum Q value are reviewed by simulation, which also demonstrates the advantages of combining PDF data with small-angle scattering data. A simple Fortran90 code, DShaper, is introduced, which may be incorporated into PDF data fitting routines in order to approximate the so-called 'shape function' for any atomistic model.
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