THE FACT FToxid OXIDE DATABASES

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The FToxid solution database (FToxid53Soln.sda) contains oxide solutions evaluated/optimized by the FACT group.  The FToxid compound database (FToxid53Base.cdb) contains all stoichiometric solid and liquid oxide compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FToxid solution database. 

The oxide databases have been under development for over 25 years.  During the period 2000-2003, major additions and modifications were made as part of the FACT Database Consortium Project with funding from the Natural Sciences and Engineering Research Council of Canada and 15 industries (Noranda, INCO, Teck Cominco, Rio Tinto, Alcoa, Shell, Corning, Dupont, Pechiney, St. Gobain Recherche, Schott Glas, Sintef, Norsk Hydro, Mintek, IIS Materials.) The updated databases are being released now (2004) for the first time, so the present FToxid databases are much expanded beyond what was available in the former FS50 FACT databases.

Systems and Components

The FToxid databases contain data for pure oxides and oxide solutions of 20 elements (as well as for dilute solutions of S, SO₄, PO₄, H₂O/OH, CO₃, F, Cl, I in the molten (slag) phase.)  Not all binary and ternary sub-systems have been evaluated and optimized, nor are all composition ranges covered. Sub-systems which have not been evaluated and optimized have been assumed ideal or have been approximated. The sub-systems and composition ranges which have been evaluated and optimized are described in the following. The most accurate calculations will be obtained in or near these sub-systems and composition ranges.

(1) Major oxide components:  Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂

All major oxide components have been fully optimized and evaluated together at all compositions. All available data for binary, ternary and quaternary sub-systems have been fully optimized  [2004, 2020, 2025, 2028, 2030, 2031, 2032, 6009, 6020].

(2) Systems containing MnO, CoO ,NiO, PbO, ZnO with the major oxide components Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂.

Most binary and many ternary sub-systems among these components and between these components and the major oxide components have been evaluated and optimized. Particularly in the composition region of fayalite slags, extensive optimizations have been carried out [2002, 2008, 2012, 2015, 2018, 2019, 2023, 2024, 2025, 2026, 2027, 6013, 6016, 6021, 6026, 6028, 6033].

(3) (i) Systems containing CrO and Cr₂O₃ but not containing SiO₂.

The system Al₂O₃, CaO, CoO, CrO, Cr₂O₃, FeO, Fe₂O₃, MgO, NiO, ZnO (of particular interest in hot corrosion) has been extensively optimized over most composition regions where data are available.

     (ii) Systems containing CrO and Cr₂O₃ with the major oxide components

           (Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂).

When Cr is present, all available data have been fully optimized for the Al₂O₃-CaO-CrO-Cr₂O₃-SiO₂ system and roughly optimized for the CrO-Cr₂O₃-MgO-SiO₂ system  [2010, 2011, 2013, 2025, 2029, 6008].

(4) Systems containing As₂O₃, Cu₂O, SnO

Data have been optimized with the major oxide components (Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂) only over limited composition ranges, generally for SiO₂-rich slags and in the composition region of fayalite slags  [4007, 4008, 4010, 6019].

(5) Systems containing TiO₂ and Ti₂O₃

When Ti is present, available data for the group of components Al₂O₃, CaO, FeO, MgO, SiO₂, K₂O, Na₂O, MnO, Ti₂O₃, TiO₂ have been evaluated, but these data are limited.

In the presence of Ti, the database has been developed only for reducing conditions.  That is, Fe³⁺ is not evaluated in any of the phases.  The database for the solid phases (ilmenite, pseudobrookite, rutile, titania spinel, magneli phases) is of good quality and reproduces a large amount of data very well [2009, 2014].  The liquid phase is generally well modeled for binary systems, but for ternary and higher-order systems is only estimated from the model due to lack of any experimental data  [2005, 2009, 2014].

(6) Systems containing ZrO₂

In the presence of ZrO₂, the system consisting of ZrO₂, TiO₂ and MnO with the major oxide components (Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂) has been fully optimized for all binary oxide solutions except Fe₂O₃-ZrO₂, and for quaternary Al₂O₃-SiO₂-TiO₂-ZrO₂ solutions (including all four ternary sub-systems). Best calculations, therefore, will be obtained in this quaternary system, at compositions in or near all binary systems, and at relatively low concentrations of Fe(III). In general, the precision of the optimizations involving ZrO₂ is relatively low.

(7) Systems containing B₂O₃

In the presence of B₂O₃, for the system  Al₂O₃, CaO, MgO, SiO₂, B₂O₃, Na₂O,

all available data have been optimized for the B₂O₃-MgO binary system, for the Al₂O₃-B₂O₃-CaO-SiO₂ system including all four ternary sub-systems (data within the quaternary system are very limited), and have been roughly optimized for the B₂O₃-Na₂O-SiO₂ and B₂O₃-MgO-SiO₂ systems. In general, the precision of the optimizations involving B₂O₃ is relatively low  [2003, 2006].

(8) The GeO₂- SiO₂ system

GeO₂ has not been evaluated simultaneously with any component except SiO₂.

The GeO₂- SiO₂ system has been evaluated over the entire composition range [2022].

(9) Systems containing Na₂O and K₂O

When Na₂O or K₂O are present, optimizations are less precise. (Major improvements are under development.) Binary systems Na₂O-X and K₂O-X have been evaluated/optimized for X = Al₂O₃, SiO₂ and TiO₂, and the liquid solution is assumed ideal for X = CaO, MgO and MnO. The following ternary systems have also been evaluated/optimized: oxides of B-Na-Si, Ca-Na-Si, Mg-Na-Si (at low MgO concentrations only), Al-Na-Si (at high Na₂O/Al₂O₃ concentration ratios only) and Al-K-Si (only very approximately) [2003, 2005, 2006].

(10) Binary systems Al₂O₃-Re₂O₃ (Re = Rare earth: La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) [2001].

(11) Solubilities of sulfide, fluoride, chloride, iodide, sulfate, phosphate, carbonate, water/hydroxide in dilute solution in the liquid/glass oxide phase

Solubilities have been modeled and optimized for composition regions where data are available.  For details see the detailed description of FToxid-SLAGA, FToxidSLAGB, etc. by clicking on “Description of solutions” in this menu [2007, 2017].

Phases

For complete descriptions of all solution phases, click on “Description of solutions” in this menu.

The Liquid/Glass Solution

The liquid/glass phase contains all the components in the FToxid database.  The modified quasichemical model [1004, 1005, 1006, 1015, 1016, 1019, 1020, 1023] is used.  This model accounts for the very strong short-range-ordering present in these solutions.  The solubility of sulfides, halides, sulfates, etc. is modeled with the modified Blander-Reddy model [2007, 2017].  See detailed descriptions of FToxid-SLAG and FToxid-ReAl by clicking on “Description of Solutions.”

Solid Solutions

Models have been developed and applied for the multicomponent solid solutions such as spinel, pyroxenes, melilite, olivine, willemite, etc.  These models take into account the mixing of various cations on crystallographically different sublattices.  Physically meaningful model parameters are introduced, normally representing the Gibbs energies for specific reactions of cation substitution, which are most important for a given solid solution.  This has made it possible to constrain parameters of the models based on the limited amount of available experimental data and to insure good predictability of the model extrapolations into multicomponent solutions.

Spinel

For AB₂O₄-type spinel solutions containing Al-Co-Cr-Fe-Mg-Ni-Zn-O,  for 2+ and 3+ oxidation states only, a complete evaluation and optimization at all compositions has been performed.  The distribution of cations over tetrahedral and octahedral sites, as well as vacancies on the octahedral sites (oxygen non-stoichiometry), are taken into account as follows: (Al,Co(II),Co(III),Cr(II),Cr(III),Fe(II),Fe(III),Mg,Ni(II),Zn)[Al,Co(II),Co(III),Cr(III), Fe(II),Fe(III),Mg,Ni,Zn,Vacancy]₂O₄.  (Experimental equilibrium cation distributions were used along with the phase equilibrium data in the optimizations.) ].  See detailed description of FToxid-SPIN by clicking on “Description of Solutions.”

[2010, 2019, 2020, 2024, 2025, 2028, 2029, 2030, 2033, 6008, 6009, 6013, 6016, 6020, 6021, 6029, 6031, 6033]

Mn is also considered as a spinel component but so far has only been evaluated for (Fe,Mg,Mn)Al₂O₄-Al₂O₃ spinels.  See detailed description of FToxid-AlSp by clicking on “Description of Solutions” [6026].

Titania spinels (Fe,Mg,Mn)₂TiO₄-MgTi₂O₄ dilute in (Fe,Mn)Ti₂O₄ are modeled as a separate phase. See detailed description of FToxid-TiSp by clicking on “Description of Solutions” [2005, 2009, 2014].

Calcium spinel, Ca(Cr,Fe)₂O₄, is modeled as a separate solution.  See detailed description of FToxid-CaSp by clicking on “Description of Solutions” [2010].

Monoxide Solutions

Monoxide solid solutions are modeled for a large number of components.  In particular, the composition-temperature-P_O2 relationships in wustite, Fe_xO, are well reproduced.

See the detailed descriptions of FToxid-MeO and FToxid-MONO by clicking on “Description of Solutions”  [2002, 2010, 2019, 2020, 2023, 2024, 2027, 2028, 2029, 2030, 2032, 6009, 6013, 6020, 6021, 6026, 6029, 6031]

Pyroxenes

Complete evaluations/optimization s at all compositions and temperatures have been performed for clinopyroxene, orthopyroxene, protopyroxene and low clinopyroxene, taking account of the distribution of cations over the three cationic sublattices as follows:(Ca,Fe(II),Mg)[Mg,Fe(II),Fe(III),Al]{Al,Fe(III),Si}SiO₆.  See detailed descriptions of FToxid-cPyr, FToxid-oPyr, FToxid-pPyr and FToxid-LcPy by clicking on “Description of Solutions” [2020, 2031, 2032]

Pyroxenes containing Mn and Zn have also been evaluated, but for a more restricted number of components.  See detailed descriptions of FToxid-MgPy and FToxid-MnPy by clicking on “Description of Solutions.”

Melilite

Complete evaluations/optimization s at all compositions and temperatures have been performed for melilite solutions, taking account of the distribution of cations over the cationic sublattices as follows:  (Ca,Pb)₂[Mg,Fe(II),Fe(III),Al,Zn]{Al,Fe(III),Si}₂O₇.

See detailed description of FToxid-Mel by clicking on “Description of Solutions” [6009, 6013, 6016, 6020, 6021].

Olivine

Complete evaluations/optimization s at all compositions and temperatures have been performed for olivine solutions, taking account of the distribution of cations over the cationic sublattices as follows:  (Ca,Fe,Mg,Mn,Co,Ni,Zn)[Ca,Fe,Mg,Mn,Co,Ni,Zn]SiO₄.

See detailed description of FToxid-Oliv by clicking on “Description of Solutions” [2018, 2020, 2027, 2031, 2032, 6016, 6026].

Wollastonite

CaSiO₃ with MgSiO₃, FeSiO₃ and MnSiO₃ in solution.

See detailed description of FToxid-WOLL by clicking on “Description of Solutions.”

See references [2027, 2032, 6026].

Ca₂SiO₄ Solutions

Alpha prime Ca₂SiO₄ containing Mg, Fe, Mn, Pb, Zn and B in solution and alpha Ca₂SiO₄ containing Mg, Fe,Mn and B in solution.

See detailed descriptions of FToxid-aC2S and FToxid-bC2S by clicking on “Description of Solutions” [2015, 2027, 2032, 6009, 6013, 6016, 6020, 6021, 6026].

Cordierite

Al₄(Mg,Fe)₂Si₅O₈ solid solution.  See detailed description of FToxid-Cord by clicking on “Description of Solutions.”

Mullite

Mullite has been modeled either as a non-stoichiometric compound 

(Al₂O₃)₃(SiO₂)_2±x  (see detailed description of FToxid-MULL by clicking on “Description of Solutions”) or as a solution of Fe or B in stoichiometric (Al₂O₃)₂(SiO₂)₂ (see detailed descriptions of FToxid-MulF and FToxidMulB by clicking on “Description of Solutions”) [2004].

Corundum

Al₂O₃-Cr₂O₃-Fe₂O₃ solid solution fully evaluated and optimized at all compositions.

See detailed description of FToxid-CORU by clicking on “Description of Solutions” [2010, 2025, 6008].

Garnets

Ca₃(Cr,Al)₂Si₃O₁₂.  See detailed description of FToxid-GARN by clicking on “Description of Solutions.”

Zincite

ZnO; with FeO, Fe₂O₃, MgO, MnO, NiO, CoO in dilute solution.  See detailed description of FToxid-ZNIT by clicking on “Description of Solutions” [2019, 6013, 6016, 6021].

Willemite

Zn₂SiO₄ with Fe₂SiO₄ and Mg₂SiO₄ in solution.  Distribution of cations over the two cationic sites is taken into account as follows:  (Zn,Fe(II),Mg)[Zn,Fe(II),Mg]SiO₄.  See detailed description of FToxid-Will by clicking on “Description of Solutions” [2018, 6016, 6021].

Pseudobrookite

FeTi₂O₅-Ti₃O₅-MgTi₂O₅-MnTi₂O₅.  Distribution of cations over the two cationic sublattices is taken into account as:  (Fe(II),Mg,Mn,Ti(III))[Ti(IV),Ti(III)]₂O₅.  See detailed description of FToxid-PSEU by clicking on “Description of Solutions” [2005, 2009, 2014].

Rutile

TiO₂ with Ti₂O₃, ZrO₂ in dilute solution.  See detailed description of FToxid-TiO2 by clicking on “Description of Solutions” [2005, 2009, 2014].

Ilmenite

FeTiO₃-Ti₂O₃-MgTiO₃-MnTiO₃.  Distribution of cations over the two cationic sublattices is taken into account as:  (Fe(II),Mg,Mn,Ti(III))[Ti(IV),Ti(III)]O₃.  See detailed description of FToxid-ILME by clicking on “Description of Solutions” [2005, 2009, 2014].

Quartz

SiO₂-GeO₂.  See detailed description of FToxid-Qrtz by clicking on “Description of Solutions” [2022].

Perovskite

Ca₂Ti₂O₆-Ca₂Ti₂O₅.  See detailed description of FToxid-PERO by clicking on “Description of Solutions.”

Tetragonal and Cubic Zirconia

ZrO₂ with Al₂O₃, CaO, FeO, MgO, MnO, TiO₂ in dilute solution.  See detailed descriptions of FToxid-ZrOt and Ftoxid-ZrOc by clicking on “Description of Solutions.”

Rhodonite

MnSiO₃ with CaSiO₃ and CoSiO₃ in dilute solution.  See detailed description of FToxid-Rhod by clicking on “Description of Solutions” [2027, 6026].

Calcium Ferro-aluminate solutions

Ca₂(Al,Fe)₈SiO₁₆

Ca(Al,Fe)₁₂O₁₉

Ca(Al,Fe)₆O₁₀

Ca(Al,Fe)₄O₇

Ca(Al,Fe)₂O₄

Ca₂(Al,Fe)₂O₅

Ca₃(Al,Fe)₂O₆

See detailed descriptions of FToxid-CAFS, -CAF6, -CAF3, -CAF2, -CAF1, -C2AF and

-C3AF  by clicking on “Description of Solutions.”

PbO-ZnO solution

PbO-rich.  See detailed description of FToxid-PbO by clicking on “Description of Solutions.” [2012].

Pb₃Ca₂Si₃O₁₁-Pb₅Si₃O₁₁ solution

 See detailed description of FToxid-PCSi by clicking on “Description of Solutions.” [2015,6013].

(Na₂Ca)Na₂CaSi₃O₉ solution

See detailed description of FToxid-NCSO by clicking on “Description of Solutions.”

Ca₃Ti₂O₇-Ca₃Ti₂O₆ solution

See detailed description of FToxid-CaTi by clicking on “Description of Solutions.”

                               Stoichiometric Solid Oxides

Evaluated and optimized properties for 247 stoichiometric oxides are found in the FToxid compound database.  For a list, see “List of compounds and solutions.”