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  Structure and Bonding in Amorphous Cr1-xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations

Olovsson, W., Alling, B., & Magnuson, M. (2016). Structure and Bonding in Amorphous Cr1-xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations. The Journal of Physical Chemistry C, 120(23), 12890-12899. doi:10.1021/acs.jpcc.6b03608.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B54D-D Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B54E-C
Genre: Journal Article

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 Creators:
Olovsson, Weine1, Author              
Alling, Björn2, 3, Author              
Magnuson, Martin4, Author              
Affiliations:
1Theoretical Physics, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
3Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
4Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              

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Free keywords: Absorption spectra; Amorphous carbon; Amorphous films; Calculations; Carbides; Chemical bonds; Chromium; Coordination reactions; Extended X ray absorption fine structure spectroscopy; Light absorption; Nanocomposite films; Nanocomposites; Stochastic systems; Thin films; Transition metals; X ray absorption; X ray absorption near edge structure spectroscopy, Comparison with measurements; Computationally efficient; Experimental spectra; Extended Xray absorption fine structure (EXAFS) spectroscopies; First-principles calculation; Nanocomposite thin films; Transition metal carbide; X-ray absorption near-edge structure, Amorphous materials
 Abstract: The local structure and chemical bonding in two-phase amorphous Cr1-xCx nanocomposite thin films are investigated by Cr K-edge (1s) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies in comparison to theory. By utilizing the computationally efficient stochastic quenching (SQ) technique, we reveal the complexity of different Cr-sites in the transition metal carbides, highlighting the need for large scale averaging to obtain theoretical XANES and EXAFS spectra for comparison with measurements. As shown in this work, it is advantageous to use ab initio theory as an assessment to correctly model and fit experimental spectra and investigate the trends of bond lengths and coordination numbers in complex amorphous materials. With sufficient total carbon content (≥30 at. ), we find that the short-range coordination in the amorphous carbide phase exhibit similarities to that of a Cr7C3 ± y structure, while excessive carbons assemble in the amorphous carbon phase. © 2016 American Chemical Society.

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Language(s): eng - English
 Dates: 2016-06-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.6b03608
BibTex Citekey: Olovsson201612890
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 120 (23) Sequence Number: - Start / End Page: 12890 - 12899 Identifier: ISSN: 1932-7447
CoNE: /journals/resource/954926947766