skip to main content

DOE PAGESDOE PAGES

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

This study 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 minimumQvalue 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.
Authors:
 [1] ;  [1] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
1255233
Report Number(s):
LA-UR--15-21538
Journal ID: ISSN 1600-5767; JACGAR; PII: S1600576715016581
Grant/Contract Number:
AC52-06NA25396
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:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING pair distribution function data analysis; shape functions; nanostructured systems; DShaper