Abstract
A computer-based model has been developed that predicts phase compositions of simple and complex multicomponent, non-ideal, high temperature solutions. Component activities in liquid and solid solutions, and gas phase partial pressures can also be determined from the model. The applicability of the model has been demonstrated for representative test cases with solutions of compounds containing up to eight elements. Examples considered here include various silicate, aluminate, aluminosilicate, and lime aluminosilicates, in addition to soda lime and borosilicate glasses, calcined dolomite and illite minerals, and an alkali-rich coal slag. The model results are compared with mass spectrometrically determined vapor species identities and partial pressures and/or activities. The model has, as its basis, the assignment of complex or associated solution components (e.g., Na2SiO3(l) and Na2Si205(l) in Na20-SiO2mixtures) that account for the known nonideal interactions. Gibbs energies of formation functions (ΔfG(T)) for the oxide components, present as simple and complex phases, are explicitly included in an extensive database for use with multicomponent equilibrium codes. Although the components are included explicitly, it is assumed that in most cases, the components model short range order and do not necessarily represent discrete molecular, ionic, or other structural entities.
In this chapter, earlier work performed in our laboratory on the development and application of the model is reviewed. Also, new results are presented for several alkali silicate and borosilicate systems where new experimental data are available.
Index Entries: Activity; alkali; Gibbs energy functions; glass; high temperature; mass spectrometry; molten salts; oxides; silicates; slag thermochemistry; thermodynamic modeling; vapor pressure.
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Bonnell, D.W., Hastie, J.W. (1990). A Predictive Thermodynamic Model for Complex High Temperature Solution Phases XI. In: Hastie, J.W. (eds) Materials Chemistry at High Temperatures. Materials Chemistry at High Temperatures, vol 1. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-4612-0481-7_23
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