skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Abstract

Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replaced by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
+ Show Author Affiliations
  1. Univ. of Tennessee, Knoxville, TN (United States). Bredesen Center for Interdisciplinary Research and Graduate Education
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Critical Materials Institute (CMI)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office
OSTI Identifier:
1324054
Alternate Identifier(s):
OSTI ID: 1399440
Grant/Contract Number:  
AC05-00OR22725; DGE-0801470
Resource Type:
Accepted Manuscript
Journal Name:
JOM. Journal of the Minerals, Metals & Materials Society
Additional Journal Information:
Journal Volume: 68; Journal Issue: 6; Journal ID: ISSN 1047-4838
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Oyedele, Akinola, Mcnutt, Nicholas W., Rios, Orlando, and Keffer, David J. Hierarchical Model for the Analysis of Scattering Data of Complex Materials. United States: N. p., 2016. Web. doi:10.1007/s11837-016-1928-8.
Copy to clipboard
Oyedele, Akinola, Mcnutt, Nicholas W., Rios, Orlando, & Keffer, David J. Hierarchical Model for the Analysis of Scattering Data of Complex Materials. United States. doi:10.1007/s11837-016-1928-8.
Copy to clipboard
Oyedele, Akinola, Mcnutt, Nicholas W., Rios, Orlando, and Keffer, David J. Mon . "Hierarchical Model for the Analysis of Scattering Data of Complex Materials". United States. doi:10.1007/s11837-016-1928-8. https://www.osti.gov/servlets/purl/1324054.
Copy to clipboard
@article{osti_1324054,
title = {Hierarchical Model for the Analysis of Scattering Data of Complex Materials},
author = {Oyedele, Akinola and Mcnutt, Nicholas W. and Rios, Orlando and Keffer, David J.},
abstractNote = {Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replaced by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.},
doi = {10.1007/s11837-016-1928-8},
journal = {JOM. Journal of the Minerals, Metals & Materials Society},
number = 6,
volume = 68,
place = {United States},
year = {2016},
month = {5}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1007/s11837-016-1928-8
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Large-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure
journal, April 2007

  • Ma, Pui-Wai; Liu, W. C.; Woo, C. H.
  • Journal of Applied Physics, Vol. 101, Issue 7
  • DOI: 10.1063/1.2715753

Highly Robust Lithium Ion Battery Anodes from Lignin: An Abundant, Renewable, and Low-Cost Material
journal, August 2013

  • Tenhaeff, Wyatt E.; Rios, Orlando; More, Karren
  • Advanced Functional Materials, Vol. 24, Issue 1
  • DOI: 10.1002/adfm.201301420

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation
journal, June 2011

Entropy-driven structure and dynamics in carbon nanocrystallites
journal, April 2014

Application of conducting polymers to biosensors
journal, May 2002

Solid polymer electrolytes: materials designing and all-solid-state battery applications: an overview
journal, October 2008

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Structural analysis of lignin-derived carbon composite anodes
journal, September 2014

  • McNutt, Nicholas W.; Rios, Orlando; Feygenson, Mikhail
  • Journal of Applied Crystallography, Vol. 47, Issue 5
  • DOI: 10.1107/S1600576714014666

Hard ferromagnetism in melt-spun Hf 2 Co 11 B alloys
journal, November 2012

  • McGuire, Michael A.; Rios, Orlando; Ghimire, Nirmal J.
  • Applied Physics Letters, Vol. 101, Issue 20
  • DOI: 10.1063/1.4766283

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells
journal, October 2013

  • Snaith, Henry J.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21, p. 3623-3630
  • DOI: 10.1021/jz4020162

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer
journal, April 2015

    [ × clear filter / sort ]

    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
    • DOI: 10.1107/s1600576717016843
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: