Structural properties of amorphous metal carbides; theory and experiment

TL;DR

This study combines theoretical modeling and experimental techniques to analyze the structural properties of amorphous Zr-Si-C, demonstrating a strong agreement between predicted and observed atomic arrangements, and showcasing the effectiveness of the stochastic quenching method.

Contribution

It introduces the stochastic quenching method for modeling amorphous structures and validates it through experimental synthesis and characterization of Zr-Si-C films.

Findings

Excellent agreement between theory and experiment on bond distances

Accurate prediction of atomic coordination in amorphous Zr-Si-C

Demonstrated the effectiveness of the SQ method for amorphous materials

Abstract

By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected, Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. The amorphous structures are generated in the theoretical part of our work, by the stochastic quenching (SQ) method, and detailed comparison is made as regards structure and density of the experimentally synthesized films. These films are analyzed experimentally using X-ray absorption spectroscopy, transmission electron microscopy and X-ray diffraction. Our results demonstrate for the first time a remarkable agreement between theory and experiment concerning bond distances and atomic coordination of this complex amorphous metal carbide. The demonstrated power of the SQ method opens up avenues for theoretical predictions of amorphous materials in general.