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Title: DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems

In this work we discuss 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 nanometer length scale, such as finite nanoparticles, nanoporous networks, and nanoscale precipitates in bulk materials. The implications of an experimental finite minimum Q-value are addressed by simulation, which also demonstrates the advantages of combining PDF data with small angle scattering data (SAS). In addition, we introduce a simple Fortran90 code, DShaper, which may be incorporated into PDF data fitting routines in order to approximate the so-called shape-function for any atomistic model.
Authors:
 [1] ;  [2] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
1237630
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 48; Journal Issue: 6; Journal ID: ISSN 1600-5767
Publisher:
International Union of Crystallography
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE pair distribution function data analysis; shape functions; nanostructured systems; DShaper