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

Journal Article · Fri Sep 04 00:00:00 EDT 2015 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/S1600576715016581· OSTI ID:1237630

Olds, Daniel ^[1]; Wang, Hsiu -Wen ^[2]; Page, Katharine L. ^[1]

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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)

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 minimumQvalue 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,DShaper, which may be incorporated into PDF data fitting routines in order to approximate the so-called `shape function' for any atomistic model.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC05-00OR22725; AC52-06NA25396; KC040602
• OSTI ID: 1237630
• Alternate ID(s): OSTI ID: 1255233; OSTI ID: 1261488
• Report Number(s): LA-UR-15-21538; JACGAR; KC0402010; ERKCSNX
• Journal Information: Journal of Applied Crystallography (Online), Vol. 48, Issue 6; ISSN 1600-5767
• Publisher: International Union of Crystallography
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
pair distribution function data analysis
shape functions
nanostructured systems
DShaper
99 GENERAL AND MISCELLANEOUS
97 MATHEMATICS AND COMPUTING
DShaper
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
RADIAL-DISTRIBUTION FUNCTION
SMALL-ANGLE SCATTERING
X-RAY-DIFFRACTION
ATOMIC-STRUCTURE
NANOPARTICLES
DISORDER
NANOCRYSTALS
SIMULATION
MECHANISM
SIZE