High-Throughput Computational X-Ray Absorption Spectroscopy

Chen C; Dozier, Alan K.; Mathew K; Ong SP; Persson KA; Rehr JJ; Winston D; Zheng C

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High-Throughput Computational X-Ray Absorption Spectroscopy

Public Domain Peer Reviewed

2018/07/31
By Chen C ; Dozier, Alan K. ; Mathew K

Details

Personal Author:

Chen C ; Dozier, Alan K. ; Mathew K ; Ong SP ; Persson KA ; Rehr JJ ; Winston D ; Zheng C
Description:

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. Description provided by NIOSH
Subjects:
Keywords:
ISSN:

2052-4463
Document Type:

Text
Genre:

Journal Article
Place as Subject:

California ; Ohio ; OSHA Region 10 ; OSHA Region 5 ; OSHA Region 9 ; Washington
CIO:

National Institute for Occupational Safety and Health (NIOSH)
Division:

DART - Division of Applied Research and Technology
Topic:

Workplace Safety & Health
Location:

North America
Volume:

5
NIOSHTIC Number:

nn:20052421
Citation:

Sci Data 2018 Jul; 5:180151
Contact Point Address:

Shyue Ping Ong, Department of Nanoengineering, University of California San Diego, La Jolla, CA 92093, USA
Email:

ongsp@eng.ucsd.edu
Federal Fiscal Year:

2018
Peer Reviewed:

True
Source Full Name:

Scientific Data
Download URL:

https://stacks.cdc.gov/view/cdc/211948/cdc_211948_DS1.pdf
File Type:

[PDF - 960.70 KB]
Collection(s):

National Institute for Occupational Safety and Health
Main Document Checksum:

urn:sha-512:b3cebc27da71abafa687bbd096fee122af239ffea3a972e54f6041f013adb630e2c8c953e40bf6c262fda1e64b6ef297438be757bdf112fb6a48d3a38d0382bd

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