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A re-evaluation of the liquid phases in the CaO-Al2O3 and MgO-Al2O3 systems
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0002-8493-9802
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 28, no 3, 307-312 p.Article in journal (Refereed) Published
Abstract [en]

The thermodynamic properties of the liquid phases in the CaO-Al2O3 and MgO-Al2O3 systems are reassessed in order to provide an adequate basis for fitting information on the ternary CaO-Al2O3-SiO2 and MgO-AI(2)O(3)-SiO2 systems, especially the miscibility gap. The modelling of Al2O3 in the liquid phase is modified from the traditional formulae with the liquid phase now described by the ionic two-sublattice model as (Al+3, Ca+2)p(AlO2-1, O-2)(Q) and (Al+3, Mg+2)(P)(AlO2-1, O-2)(Q), respectively.

Place, publisher, year, edition, pages
2004. Vol. 28, no 3, 307-312 p.
Keyword [en]
thermodynamic assessment; CaO-Al2O3 system; MgO-Al2O3 system; liquid phase; ionic two-sublattice model; IONIC 2-SUBLATTICE MODEL; THERMODYNAMIC ASSESSMENT; MOLECULAR-DYNAMICS; CAO-SIO2 SYSTEM; MELTS; LIME
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-5239DOI: 10.1016/j.calphad.2004.09.001ISI: 000227599400007Scopus ID: 2-s2.0-13444261116OAI: oai:DiVA.org:kth-5239DiVA: diva2:8112
Note
QC 20100603 QC 20110923Available 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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