High-Throughput Computational X-Ray Absorption Spectroscopy

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:
  Chemistry Database Occupational Health Radiography Safety Software
• Keywords:
  Algorithms Analytical Instruments Analytical Models Atomic Absorption Spectroscopy Batteries Chemical Properties Chemicals Chemical Structure Computer Applications Computer Programs Computer Software Databases Electron Microscopy Elements Information Retrieval Systems Materials Testing Spectroscopes X-ray Absorption X-ray Analysis X-ray Diffraction

  More +
• 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
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:b3cebc27da71abafa687bbd096fee122af239ffea3a972e54f6041f013adb630e2c8c953e40bf6c262fda1e64b6ef297438be757bdf112fb6a48d3a38d0382bd
• Download URL:
  https://stacks.cdc.gov/view/cdc/211948/cdc_211948_DS1.pdf
• File Type:
  [PDF - 960.70 KB ]