Critical thermodynamic evaluation of oxide systems relevant to fuel ashes and slags, Part 5: Potassium oxide-alumina-silica

The K₂O-Al₂O₃-SiO₂ system has been thermodynamically assessed. The associate species model was applied to the liquid phase while the solubility of SiO₂ in KAlO₂ has been treated with a multi-sublattice model. The resulting new databank was used for the representation of the phase equilibria in the ternary system including several quasi-binary sections of the ternary diagram. The calculated phase relations are in good agreement with the experimental data. The phase equilibria in the unmeasured region were proposed on the basis of the obtained new databank.     

Critical evaluation and thermodynamic optimization of the V–O system

The V–O system has been critically evaluated and thermodynamically assessed based on the available phase diagram and thermodynamic data using the CALPHAD method. The liquid phase over the whole composition range from metallic liquid to oxide melt is described by the modified quasichemical model with five species: V^II, V^III, V^IV, V^V and O, which takes short-range ordering in liquid solution into account. All solid solutions are modeled considering respective crystal structures. A set of self-consistent thermodynamic parameters of the V–O system is obtained and the available experimental data are reproduced well within experimental error limits. Especially for the VO_x solid solution, the site fractions of vacancies in both vanadium and oxygen sublattices are reproduced well using the present model and parameters.     

Thermodynamic modeling of the ternary Ce–Fe–Sb system: Assessment of the Ce–Sb and Ce–Fe systems

The two Ce–Sb and Ce–Fe binary systems have been evaluated using the calculation of phase diagram method (CALPHAD). All of the binary compounds are treated as stoichiometric compounds. Solution phases are described with an ordinary substitutional solution model. The model parameters were derived from an optimization procedure using all available experimental data. The reproduction of the thermochemical and phase diagram information is reported in a series of figures and tables.     

Critical thermodynamic evaluation and optimization of the MnO–“ TiO2 ”–“ Ti2O3 ” system

A complete review, critical evaluation, and thermodynamic optimization of the phase equilibrium and thermodynamic properties of the MnO–“ TiO₂”–“ Ti₂O₃” systems at 1 bar pressure are presented. The molten oxide phase was described by the Modified Quasichemical Model. The Gibbs energy of spinel, pyrophanite and pseudobrookite solid solutions were modeled using the Compound Energy Formalism, and rutile solid solution was treated as a simple Henrian solution. Manganosite solid solution was assumed to dissolve both Ti⁴⁺ and Ti³⁺. A set of optimized model parameters for all phases was obtained which reproduces all available reliable thermodynamic and phase equilibrium data within experimental error limits from 25 ^°C to above the liquidus temperatures over the entire composition ranges and in the range of pO₂ from 10⁻²⁰ to 10⁻⁷ bar. Complex phase relationships in these systems have been elucidated, and discrepancies among the data have been resolved. The database of model parameters can be used along with software for Gibbs energy minimization in order to calculate any phase diagram section or thermodynamic properties.     

Critical thermodynamic evaluation and optimization of the MnO–SiO2–“ TiO2 ”–“ Ti2O3 ” system

A complete review, critical evaluation, and thermodynamic optimization of phase equilibrium and thermodynamic properties of the MnO–SiO₂–“ TiO₂”–“ Ti₂O₃” systems at 1 bar pressure are presented. The molten oxide phase was described by the Modified Quasichemical Model. The Gibbs energies of the manganosite, spinel, pyrophanite and pseudobrookite and rutile solid solutions were taken from the previous study. A set of optimized model parameters for the molten oxide phase was obtained which reproduces all available reliable thermodynamic and phase equilibrium data within experimental error limits from 25 ^°C to above the liquidus temperatures over the entire range of compositions and oxygen partial pressure in the range of pO₂ from 10⁻²⁰ bar to 10⁻⁷ bar. Complex phase relationships in these systems have been elucidated, and discrepancies among the data have been resolved. The database of model parameters can be used along with software for Gibbs energy minimization in order to calculate any phase diagram section or thermodynamic properties.