Electronic properties of Ti3SiC2-based solid solutions

The electronic structure of the silicocarbide (Formula presented) has been determined by the full-potential linear-muffin-tin-orbital (FLMTO) method. The spectra of the core-electron levels and valence bands of (Formula presented) have been obtained by x-ray photoelectron spectroscopy (XPS) and compared with the results of FLMTO calculations and x-ray-emission spectroscopy (XES) data. Using XPS data of the inner electron levels (Ti (Formula presented) Si (Formula presented) and O (Formula presented)) and the results of band calculations, the nature of chemical bonding in the silicocarbide was analyzed. The high plasticity of (Formula presented) is explained by a weak interaction between the layers comprising (Formula presented) octahedra and plane nets composed of silicon atoms. The electronic and cohesive energy properties of the nonstoichiometric (Formula presented) and hypothetical (Formula presented)-based solid solutions (SS’s), namely (Formula presented) and (Formula presented) were simulated by the FLMTO method. An analysis of the cohesive properties shows probable destabilization of the hexagonal structure of (Formula presented) in the presence of C vacancies and oxygen impurities. By contrast, the partial substitution of N for C (Formula presented) SS’s) should lead to an increase in the cohesive properties of the crystal.