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Phase equilibria and thermodynamics in the Al(2)O(3)-SiO(2) system: Modeling of mullite and liquid
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-8493-9802
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2005 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 88, no 9, 2544-2551 p.Article in journal (Refereed) Published
Abstract [en]

The AI(2)O(3)-SiO2 system has been reassessed using a solution model for mullite extending from sillimanite to a hypothetical state of alumina. The property of sillimanite, to be used to describe one of the end-members, was extracted from an analysis of the T-P phase diagram for AI(2)SiO(5) polymorphs. It was possible to represent the information on the range of stability of mullite, including some showing that mullite extends to higher SiO2 contents than represented by the composition of 3:2 mullite. An attempt was made to model the liquid with the ionic two-sublattice model using a new species AIO(2)(-1). The pressure dependence of AI(2)SiO(5) polymorphs was optimized by a new model recently implemented in Thermo-Cale.

Place, publisher, year, edition, pages
2005. Vol. 88, no 9, 2544-2551 p.
Keyword [en]
CRYSTAL-STRUCTURE; HIGH-PRESSURE; DEGREES C; ALUMINUM SILICATES; AL2SIO5 POLYMORPHS; KYANITE-ANDALUSITE; TRIPLE POINT; SILLIMANITE; COMPRESSIBILITY; DIAGRAM
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-5238DOI: 10.1111/j.1551-2916.2005.00440.xISI: 000231634800036Scopus ID: 2-s2.0-27644590017OAI: oai:DiVA.org:kth-5238DiVA: diva2:8111
Note
QC 20100603Available from: 2005-06-01 Created: 2005-06-01 Last updated: 2017-12-04Bibliographically 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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