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

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] ; ;

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

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.

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.. 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.

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

Free Publicly Accessible Full Text
Accepted Manuscript (DOE)
Publisher's Version of Record
10.1007/s11837-016-1928-8
https://doi.org/10.1007/s11837-016-1928-8

Citation Metrics
Cited by: 3works
Citation information provided by
Web of Science

Save / Share this Record
Export Metadata
- Endnote
- RIS
- Excel
- CSV
- XML
Save to My Library
Send to Email

Send to Email

Email address:

Content:

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

Similar Records

Similar records in DOE PAGES and OSTI.GOV collections:

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Journal Article McNutt, Nichiolas William ; Keffer, David J. ; Rios, Orlando ; ... May 2016 - JOM. Journal of the Minerals, Metals & Materials Society

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 replacedmore »« less
Cited by 3Full Text Available
Hierarchical Spatio-temporal Visual Analysis of Cluster Evolution in Electrocorticography Data

Journal Article Murugesan, Sugeerth ; Bouchard, Kristofer ; Chang, Edward ; ... October 2016 - IEEE/ACM Transactions on Computational Biology and Bioinformatics

Here, we present ECoG ClusterFlow, a novel interactive visual analysis tool for the exploration of high-resolution Electrocorticography (ECoG) data. Our system detects and visualizes dynamic high-level structures, such as communities, using the time-varying spatial connectivity network derived from the high-resolution ECoG data. ECoG ClusterFlow provides a multi-scale visualization of the spatio-temporal patterns underlying the time-varying communities using two views: 1) an overview summarizing the evolution of clusters over time and 2) a hierarchical glyph-based technique that uses data aggregation and small multiples techniques to visualize the propagation of clusters in their spatial domain. ECoG ClusterFlow makes it possible 1) tomore »« less
Cited by 2Full Text Available
What’s Driving Uncertainty? The Model or the Model Parameters (What’s Driving Uncertainty? The influences of model and model parameters in data analysis)

Journal Article Anderson-Cook, Christine Michaela March 2017 - Quality Progress

Here, one of the substantial improvements to the practice of data analysis in recent decades is the change from reporting just a point estimate for a parameter or characteristic, to now including a summary of uncertainty for that estimate. Understanding the precision of the estimate for the quantity of interest provides better understanding of what to expect and how well we are able to predict future behavior from the process. For example, when we report a sample average as an estimate of the population mean, it is good practice to also provide a confidence interval (or credible interval, if youmore »« less
Full Text Available
Hierarchical Pore Morphology of Cretaceous Shale: A Small-Angle Neutron Scattering and Ultrasmall-Angle Neutron Scattering Study

Journal Article Bahadur, J. ; Melnichenko, Y. B. ; Mastalerz, Maria ; ... September 2014 - Energy and Fuels

Shale reservoirs are becoming an increasingly important source of oil and natural gas supply and a potential candidate for CO ₂ sequestration. Understanding the pore morphology in shale may provide clues to making gas extraction more efficient and cost-effective. The porosity of Cretaceous shale samples from Alberta, Canada, collected from different depths with varying mineralogical compositions, has been investigated by small- and ultrasmall-angle neutron scattering. Moreover these samples come from the Second White Specks and Belle Fourche formations, and their organic matter content ranges between 2 and 3%. The scattering length density of the shale specimens has been estimated usingmore »« less
Cited by 12Full Text Available
Interlayer bond polarizability model for stacking-dependent low-frequency Raman scattering in layered materials

Journal Article Liang, Liangbo ; Puretzky, Alexander A. ; Sumpter, Bobby G. ; ... September 2017 - Nanoscale

A simple model is developed to reveal the stacking dependence of Raman intensities of interlayer vibrations in 2D materials.
Cited by 4Full Text Available

Access journal articles and accepted manuscripts resulting from DOE research funding

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

Access journal articles and accepted manuscripts
resulting from DOE research funding