Hierarchical Model for the Analysis of Scattering Data of Complex Materials

doi:10.1007/s11837-016-1928-8

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:

Oyedele, Akinola ^[1]; Mcnutt, Nicholas W. ^[2];

^[3];

^[4]

Univ. of Tennessee, Knoxville, TN (United States). Bredesen Center for Interdisciplinary Research and Graduate Education
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering

Publication Date:: 2016-05-16

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)

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.

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                    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.

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                    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.

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@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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DOI: 10.1007/s11837-016-1928-8

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Works referenced in this record:

Application of conducting polymers to biosensors
journal, May 2002

Gerard, M.
Biosensors and Bioelectronics, Vol. 17, Issue 5, p. 345-359
DOI: 10.1016/S0956-5663(01)00312-8

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

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