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Thermodynamic assessment of the CaO-Al2O3-SiO2 system
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0002-8493-9802
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0001-5031-919X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
2006 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 89, no 1, 298-308 p.Article in journal (Refereed) Published
Abstract [en]

The CaO-Al2O3-SiO2 system has been assessed with the CALP-HAD technique, based on recent assessments of its binary systems. A new species AlO2-1 was introduced for modeling liquid Al2O3. The ternary liquid phase was described using the ionic two-sublattice model as (Al+3, Ca+2)(p) (AlO2-1, O-2, SiO4-4 SiO20)(Q). The available experimental data were critically examined and a self-consistent set of thermodynamic descriptions was obtained. Various phase diagrams and property diagrams, including isothermal sections, isoactivity lines, and a projection of the liquidus surface, are presented. Information on viscosity seems to support the use of the AlO2-1 species.

Place, publisher, year, edition, pages
2006. Vol. 89, no 1, 298-308 p.
Keyword [en]
2-SUBLATTICE MODEL; MOLECULAR-DYNAMICS; PHASE-EQUILIBRIA; CAO-SIO2 SYSTEM; SILICATE MELTS; LIQUID; SIO2-CAO-MGO-AL2O3; VISCOSITY; SLAGS; OPTIMIZATION
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-5240ISI: 000234482600045Scopus ID: 2-s2.0-33645128717OAI: oai:DiVA.org:kth-5240DiVA: diva2:8113
Note

QC 20100603

Available from: 2005-06-01 Created: 2005-06-01 Last updated: 2017-06-14Bibliographically approved
In thesis
1. Thermodynamic modelling and assessment of some alumino-silicate systems
Open this publication in new window or tab >>Thermodynamic modelling and assessment of some alumino-silicate systems
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
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 thesis 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
Stockholm: KTH, 2005. x, 34 p.
Keyword
thermodynamic modelling, thermodynamic assessment, alumino-silicate system, slag, oxide system, CALPHAD, phase diagram, phase equilibrium, Thermo-Calc, compound energy formalism, ionic two sub-lattice liquid model, AlO2-1 species, Al2O3, CaO, MgO, SiO2, Y2O3, Materialvetenskap
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-251 (URN)91-7178-087-4 (ISBN)
Public defence
2005-06-07, Salongen, KTHB, Osquars backe 31, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100607Available from: 2005-06-01 Created: 2005-06-01 Last updated: 2010-06-07Bibliographically approved

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Mao, HuahaiSelleby, Malin

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