Thermodynamic functions of zirconolite and their uses in computer simulation

The enthalpy of melting and the heat capacity of liquid zirconolite (CaZrTi₂O₇) are estimated as equal to 200 ± 20 kJ·mol^-1 and 350 ± 50 J·mol^-1·K^-1, respectively. Thermodynamic functions of solid and liquid zirconolite are calculated based on these estimated data and the results of Navrotsky et al. On the basis of these thermodynamic functions, computational thermodynamic simulation is performed on the thermochemical synthesis of zirconolite-bearing materials. Demonstration indicates that synthesis of zirconolite-like matrix materials is possible using the self-sustaining exothermic reaction.