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

Olovsson, Weine; Alling, Björn; Magnuson, Martin

doi:10.1021/acs.jpcc.6b03608

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Structure and Bonding in Amorphous Cr_1-xC_x Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations

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Alling, Björn
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden;

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Olovsson, W., Alling, B., & Magnuson, M. (2016). Structure and Bonding in Amorphous Cr_1-xC_x 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.

Cite as: https://hdl.handle.net/21.11116/0000-0001-B54D-D

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.