Structural properties of amorphous metal carbides: Theory and experiment

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: Zr0.31Si0.29C0.40Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07Zr0.60Si0.33C0.07. Amorphous structures are generated in the theoretical part of our work by the stochastic quenching (SQ) method, and detailed comparison is made regarding the 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 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.