Critical Evaluation and Thermodynamic Optimization of the Ti-C-O System and Its Applications to Carbothermic TiO2 Reduction Process

Abstract

Based on the critical evaluation of available phase diagram, thermodynamic, and crystal structure data, the ternary Ti-C-O system is thermodynamically assessed using the Calculation of Phase Diagram method. Both binary Ti-C and Ti-O systems are reassessed to obtain the successful description of ternary Ti-C-O system for the first time. The liquid phase is described by the modified quasichemical model, which takes short-range ordering in liquid solution into account. All solid solutions are described using compound energy formalism. In particular, a completed solid solution between TiC x and TiO y with the excess solubilities of Ti, C, and O is accurately described with the (Ti, Va)1(C, O, Va)1 solution structure. The thermodynamic models with a set of optimized self-consistent model parameters can reproduce available reliable experimental data within experimental error limits. The results are also applied to the thermodynamic analysis of complex carbothermic TiO2 reduction process.