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Title: High-throughput computational X-ray absorption spectroscopy

Abstract

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.

Authors:
 [1];  [2];  [3];  [2];  [4];  [5];  [2]; ORCiD logo [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science
  2. Univ. of California, San Diego, CA (United States). Dept. of Nanoengineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
  4. National Inst. for Occupational Safety and Health (NIOSH), Cincinnati, OH (United States). Division of Applied Research and Technology
  5. Univ. of Washington, Seattle, WA (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1477360
Grant/Contract Number:  
[AC02-05CH11231; 1640899]
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
[ Journal Volume: 5]; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; atomistic models; materials science; scientific data

Citation Formats

Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, and Persson, Kristin A. High-throughput computational X-ray absorption spectroscopy. United States: N. p., 2018. Web. doi:10.1038/sdata.2018.151.
Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, & Persson, Kristin A. High-throughput computational X-ray absorption spectroscopy. United States. doi:10.1038/sdata.2018.151.
Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, and Persson, Kristin A. Tue . "High-throughput computational X-ray absorption spectroscopy". United States. doi:10.1038/sdata.2018.151. https://www.osti.gov/servlets/purl/1477360.
@article{osti_1477360,
title = {High-throughput computational X-ray absorption spectroscopy},
author = {Mathew, Kiran and Zheng, Chen and Winston, Donald and Chen, Chi and Dozier, Alan and Rehr, John J. and Ong, Shyue Ping and Persson, Kristin A.},
abstractNote = {X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.},
doi = {10.1038/sdata.2018.151},
journal = {Scientific Data},
number = ,
volume = [5],
place = {United States},
year = {2018},
month = {7}
}

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Cited by: 4 works
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    Works referencing / citing this record:

    Automatic oxidation threshold recognition of XAFS data using supervised machine learning
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