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

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]
  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:
Grant/Contract Number:
AC05-00OR22725; DGE-0801470
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
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) (SC-22); National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Advanced Manufacturing Office (EE-5A)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1324054
Alternate Identifier(s):
OSTI ID: 1399440

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., Web. doi:10.1007/s11837-016-1928-8.
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.
Oyedele, Akinola, Mcnutt, Nicholas W., Rios, Orlando, and Keffer, David J.. 2016. "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.
@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}
}

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