DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems
Abstract
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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1237630
- Alternate Identifier(s):
- OSTI ID: 1255233; OSTI ID: 1261488
- Report Number(s):
- LA-UR-15-21538
Journal ID: ISSN 1600-5767; JACGAR; KC0402010; ERKCSNX
- Grant/Contract Number:
- AC05-00OR22725; AC52-06NA25396; KC040602
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Applied Crystallography (Online)
- Additional Journal Information:
- Journal Volume: 48; Journal Issue: 6; Journal ID: ISSN 1600-5767
- Publisher:
- International Union of Crystallography
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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
Citation Formats
Olds, Daniel, Wang, Hsiu -Wen, and Page, Katharine L. DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems. United States: N. p., 2015.
Web. doi:10.1107/S1600576715016581.
Olds, Daniel, Wang, Hsiu -Wen, & Page, Katharine L. DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems. United States. https://doi.org/10.1107/S1600576715016581
Olds, Daniel, Wang, Hsiu -Wen, and Page, Katharine L. 2015.
"DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems". United States. https://doi.org/10.1107/S1600576715016581. https://www.osti.gov/servlets/purl/1237630.
@article{osti_1237630,
title = {DShaper: An approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems},
author = {Olds, Daniel and Wang, Hsiu -Wen and Page, Katharine L.},
abstractNote = {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.},
doi = {10.1107/S1600576715016581},
url = {https://www.osti.gov/biblio/1237630},
journal = {Journal of Applied Crystallography (Online)},
issn = {1600-5767},
number = 6,
volume = 48,
place = {United States},
year = {Fri Sep 04 00:00:00 EDT 2015},
month = {Fri Sep 04 00:00:00 EDT 2015}
}
Web of Science
Works referencing / citing this record:
Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function
journal, February 2018
- García-Negrón, Valerie; Oyedele, Akinola D.; Ponce, Eduardo
- Journal of Applied Crystallography, Vol. 51, Issue 1
Reverse Monte Carlo modeling for low-dimensional systems
journal, August 2019
- Zhang, Yuanpeng; McDonnell, Marshall; Liu, Wei
- Journal of Applied Crystallography, Vol. 52, Issue 5