<i>DShaper</i> [electronic resource] : an approach for handling missing low- <i>Q</i> data in pair distribution function analysis of nanostructured systems.

Pair Distribution Function Data Analysis; Shape Functions; Nanostructured Systems; Dshaper; Radial-Distribution Function; Small-Angle Scattering; X-Ray-Diffraction; Atomic-Structure; Nanoparticles; Disorder; Nanocrystals; Simulation; Mechanism; Size.

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Bibliographic Details
Online Access: Online Access (via OSTI)
Corporate Author: Oak Ridge National Laboratory (Researcher)
Format: Government Document Electronic eBook
Language:English
Published: Washington, D.C. : Oak Ridge, Tenn. : United States. Department of Energy. Office of Basic Energy Sciences ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, 2015.
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Description
Summary:Pair Distribution Function Data Analysis; Shape Functions; Nanostructured Systems; Dshaper; Radial-Distribution Function; Small-Angle Scattering; X-Ray-Diffraction; Atomic-Structure; Nanoparticles; Disorder; Nanocrystals; Simulation; Mechanism; Size.
Abstract:<p>Our 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. Moreover, the implications of an experimental finite minimum<italic>Q</italic>value are reviewed by simulation, which also demonstrates the advantages of combining PDF data with small-angle scattering data. Finally, we introduced a simple Fortran90 code,<italic>DShaper</italic>, which may be incorporated into PDF data fitting routines in order to approximate the so-called ̀shape function' for any atomistic model.</p>
Item Description:Published through SciTech Connect.
10/13/2015.
Journal of Applied Crystallography (Online) 48 6 ISSN 1600-5767; JACGAR AM.
Daniel Olds; Hsiu-Wen Wang; Katharine Page.
Physical Description:1651-1659 : digital, PDF file.