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Critical Evaluation of Alumino-silicate Systems: Thermodynamic Modeling of Alumina-containing Liquid and Solid Solutions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0002-8493-9802
2008 (English)Book (Other academic)
Abstract [en]

Alumino-silicate systems are of great interest for materials scientists and geochemists. Thermodynamic knowledge of these systems is useful in steel and ceramic industries, and for understanding geochemical processes. A popular and efficient approach used to obtain a self-consistent thermodynamic dataset is called CALPHAD. It couples phase diagram information and thermochemical data with the assistance of computer models. The CALPHAD approach is applied in this work to the thermodynamic modelling and assessments of the CaO-Al2O3-SiO2, MgO-Al2O3-SiO2 and Y2O3-Al2O3-SiO2 systems and their subsystems. The compound energy formalism is used for all the solution phases including mullite, YAM, spinel and halite. In particular, the ionic two sub-lattice model is applied to the liquid solution phase.  Based both on recent experimental investigations and theoretical studies, a new species, AlO2-1, is introduced to model liquid Al2O3. Thus, the liquid model corresponding for a ternary Al2O3-SiO2-M2Om system has the formula (Al+3,M+m)P (AlO2-1,O-2, SiO4-4,SiO20)Q , where M+m stands for Ca+2, Mg+2 or Y+3. This model overcomes the long-existing difficulty of suppressing the liquid miscibility gap in the ternary systems originating from the Al2O3-free side during the assessments.  All the available and updated experimental information in these systems are critically evaluated and finally a self-consistent thermodynamic dataset is achieved. The database can be used along with software for Gibbs energy minimization to calculate any type of phase diagram and all thermodynamic properties. Various phase diagrams, isothermal and isoplethal sections, and thermochemical properties are presented and compared with the experimental data. Model calculated site fractions of species are also discussed. All optimization processes and calculations are performed using the Thermo-Calc software package.

Place, publisher, year, edition, pages
VDM Verlag Dr. Müller Aktiengesellschaft & Co. KG, 2008, 1. , 88 p.
Keyword [en]
slag, oxide, thermodynamic, assessment, calphad, phase diagram
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-75579ISBN: 9783639098907OAI: diva2:490656
QC 20120223Available from: 2012-02-06 Created: 2012-02-06 Last updated: 2012-02-23Bibliographically approved

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Mao, Huahai
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