Structural and Thermodynamic Properties of TiC _x N _y O _z Solid Solution: Experimental Study and First-Principles Approaches

A series of TiC _x N _y O _z solid solutions were synthesized via solid-state reaction and XRD patterns exhibited a single phase of FCC structure over the whole concentration range. The structural and thermodynamic properties of TiC _x N _y O _z solid solutions were studied using experimental method and first-principles calculations. The difference between the calculated and experimental lattice parameters could be attributed to the vacancies segregated in TiO part. The fitting formulae for lattice parameters and mixing enthalpies were firstly given for TiC _x N _y O _z solid solution over the whole concentration range. The obtained thermodynamic data for TiC _x N _y O _z solid solution properly explained the reaction sequence of the carbothermal reduction of TiO₂, providing theoretical foundation for TiC _x N _y O _z solid solution as a kind of prospective material for consuming anode utilized in USTB titanium electrolysis process.