FactSage Summary of Databases

The Fact and FactSage databases are the largest set of evaluated and optimized thermodynamic databases for inorganic systems in the world. These databases have been under development for over 25 years. During the period 2001-2003, 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 (now Alcan), St. Gobain Recherche, Schott Glass, Sintef, Norsk Hydro, Mintek, IIS Materials).

The solution databases (for solutions of oxides, salts, metals, etc.) have all been developed by evaluation and "optimization" of data from the primary literature. Based on proper thermodynamic models for every phase, all available thermodynamic and phase equilibrium data for a system are evaluated simultaneously in order to obtain one set of model equations for the Gibbs energies of all phases as functions of temperature and composition. In such an "optimization", all data are rendered self-consistent, discrepancies in the data can often be resolved, and the data can be properly interpolated and extrapolated. In particular, properties of multicomponent solutions can usually be estimated with good accuracy from the optimized model parameters of their binary and ternary sub-systems. The resulting database of model parameters can be used for calculating phase equilibria and thermodynamic properties using the FactSage Gibbs energy minimization software.

FactSage accesses both "solution" databases and "pure compound" databases. The former contain the optimized parameters for solution phases. The latter contain the properties of stoichiometric compounds, either obtained from optimizations or taken from standard compilations.

FACT53 - FACT general compound database

- contains data for over 4500 compounds (pure substances) and is the updated version of the old FACT general compound database.

- contains data from standard compilations as well as most of the data for those compounds which have been evaluated / optimized to be thermodynamically consistent with the FACT FToxid, FTsalt, FThall, ... etc. solution databases (see below).

- FACT53 database further information:
1. List of Compounds,
2. Further Information.

SGPS - SGTE pure substance database

- contains data for for over 3400 compounds (pure substances) compiled by the SGTE groups.

- in general these data are not necessarily thermodynamically consistent with the SGTE solution databases.

- SGPS database further information:
1. List of Compounds.

FToxid - FACT oxide database

- contains data for all pure oxides and oxide solutions (solid and liquid) formed among Al₂O₃, CaO, FeO, Fe₂O₃, MgO, SiO₂.

- includes various combinations of the above oxides with oxides of As₂O₃, B₂O₃, CoO, CrO, Cr₂O₃, Cu₂O, GeO₂, K₂O, Na₂O, MnO, NiO, PbO, SnO, TiO₂, Ti₂O₃, ZnO, ZrO₂.

- includes data for Al₂O₃-Re₂O₃ where Re = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu.

- The liquid/glass solution phase is called FToxid-Slag. FToxid-Slag includes dilute solutions of S, SO₄, PO₄, H₂O/OH, CO₃, F, Cl, I.

- FToxid database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions.

NOTE: FToxid is part of the FACT package of solution databases and can not be purchased separately.

FTsalt - FACT salt database

- contains data for pure salts and salt solutions formed among various combinations of the 20 cations Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, NH₄, Mn, Al, Fe(II), Fe(III), Co, Ni, Pb, La, Ce, Nd and 8 anions F, Cl, Br, I, NO₃, OH, CO₃, SO₄. The molten salt phase is called FTsalt-Salt.

- FTsalt-Salt phase includes dilute solutions of O^2- and OH^-.

- FTsalt database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions,
4. List of optimized systems and phase diagrams,
5. Calculated phase diagrams.

NOTE: FTsalt is part of the FACT package of solution databases and can not be purchased separately.

FThall - FACT Hall aluminum database

- contains data for all pure substances and 17 solution phases formed among. Al-Mg-Na-Li-Ca-F-O. The molten cryolite phase is called FThall-bath and the molten alloy phase is called FThall-liq.

- FThall database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions,
4. Calculated phase diagrams.

NOTE: FThall is part of the FACT package of solution databases and can not be purchased separately.

FThelg - FACT aqueous (Helgeson) database

- FThelg database contains infinite dilution properties for over 1400 aqueous solute species taken from the GEOPIG-SUPCRT Helgeson public database and include the Helgeson equation of state for temperatures up to 350ºC and pressures up to 165 bar. The data are stored as 3 aqueous solutions FThelg-AQID, -AQDH, -AQDD.

- FThelg-AQID assumes an ideal dilute solution and is generally valid up to approx. 0.001 molal.

- FThelg-AQDH incorporates the Debye-Huckel equation, and is generally valid up to approximately 0.02 molal.

- FThelt-AQDD incorporates the extended Debye-Huckel (Davies) equation and is generally valid up to 0.5 molal.

- FThelg pure compound database contains data for 185 pure solid compounds and gases which are thermodynamically consistent with the FThelg aqueous solution database.

- FThelg database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions.

NOTE: FThelg is part of the FACT package of solution databases and can not be purchased separately.

FTmisc - FACT miscellaneous databases for sulfides, alloys, etc.

- the system S-Fe-Ni-Co-Cr.

- the matte smelting system S-Cu-Fe-Ni-Co-Pb-Zn-As.

- liquid Fe with dilute solutes Al, B, Bi, C, Ca, Ce, Co, Cr, Mg, Mn, Mo, N, Nb, Ni, O, P, Pb, S, Sb, Si, Te, Ti, V, W, Zn, Zr. [FTmisc-FeLQ]

- liquid Sn with dilute solutes Al, Ca, Ce, Co, Cr, Cu, Fe, H, Mg, Mo, Na, Ni, O, P, S, Se, Si, Ti [FTmisc-SnLQ]

- liquid Pb with dilute solues Ag, As, Au, Bi, Cu, Fe, Na, O, S, Sb, Sn, Zn [FTmisc-PbLQ]

- light metal alloys rich in Al and/or Mg including the liquid alloy [FTmisc-LMLQ] Al-Mg-Sr-Ca-Mn-Na-K-Be-Si and dilute solutes C, O, Cl, F, Fe

- the Hg-Cd-Zn-Te system

- alloy solutions FTmisc-ZnLQ, -CdLQ, -TeLQ, -SbLQ, -SeLQ, -SeTe, -SbPb and –PbSb are alloy solutions of a limited number of components, valid over limited composition ranges.

- non-ideal aqueous solution of 96 solutes with Pitzer parameters [FTmisc-PITZ].

- FTmisc database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions,
4. List of optimized systems and phase diagrams,
5. Calculated phase diagrams.

NOTE: FTmisc is part of the FACT package of solution databases and can not be purchased separately.

FTpulp - FACT pulp and paper database

- contains data for the pulp and paper industry (as well as for corrosion and combustion applications) for the system
Na, K // Cl, SO₄, CO₃, O, OH, S₂O₇, S, S₂ ... S₈.

- FTpulp database further information:
1. General description,
2. List of solutions and compounds,
3. Description of solutions,
4. Calculated phase diagrams.

NOTE: FTpulp is part of the FACT package of solution databases and can not be purchased separately.

FScopp - FactSage copper alloy database

- is directed primarily to the liquid state of Cu-rich alloys and includes the elements Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Fe, Ga, Ge, In, Li, Mg, Mn, Nb, Nd, Ni, O, P, Pb, Pd, Pt, Pr, S, Sb, Se, Si, Sm, Sn, Sr, Te, Ti, Tl, V, Y, Zn, Zr.

- also includes data for Cu-rich solid phases.

- the database is generally valid for the temperature range of approximately 400 to 1600ºC.

- FScopp information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

FSlead - FactSage lead alloy database

- is directed primarily to the liquid state of Pb-rich alloys and includes the elements: Ag, Al, As, Au, Bi, C, Ca, Cd, Cu, Fe, Ga, Ge, Hg, In, Mn, Ni, O, Pd, S, Sb, Se, Si, Sn, Sr, Te, Tl, Zn, & Zr.

- also includes data for Pb-rich solid phases.

- permits the calculation of the complete Pb binary systems with all the above elements with the exception of the Pb-Fe, -Mn, -S, -Se and -Sr binary systems.

- is intended to provide a sound basis for calculations relating to lead production and refining.

- FSlead information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

FSlite - FactSage lite metal database

- contains data for 117 completely assessed binary alloy systems, 30 ternary and 3 quaternary systems that include the elements Al, B, C, Ce, Cr, Cu, Fe, Hf, Li, Mg, Mn, Mo, Nb, Nd, Ni, Si, Sn, Ta, Ti, V, Y, W, Zn, Zr.

- data are intended to provide a sound basis for calculations relating to the production and heat treatment of Al-, Mg-, and Ti-based alloys.

- FSlite information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

FSstel - FactSage steel database

- contains data for 115 completely assessed binary alloy systems, 85 ternary and 17 quaternary systems that include the elements Al, B, Bi, C, Ca, Ce, Co, Cr, Cu, Fe, La, Mg, Mn, Mo, N, O, Nb, Ni, P, Pb, S, Sb, Si, Sn, Ti, V, W, Zr.

- is intended to provide a sound basis for calculations covering a wide range of steelmaking processes, e.g.

- reduction of oxygen and sulphur concentration levels through deoxidation and desulphurization of the melt
- constitution of a wide range of steels, including austenitic, ferritic and duplex stainless steels and including carbide and nitride formation
- conditions for heat treatment operations to produce a desired constitution
- conditions for scrap remelting to maintain as low concentrations as possible of undesirable “tramp elements”
- melt-crucible interactions, etc.

- FSstel information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

FSupsi - FactSage ultrapure silicon database

- is directed primarily to the liquid state of Si-rich alloys, with the particular aim of enabling calculation of impurity concentration levels in ultra-pure silicon.

- includes the following elements as impurities in liquid silicon: Al, Au, B, C, Ca, Co, Cr, Cu, Fe, Ge, In, Mg, Mn, N, Ni, O, P, Pb, Sb, Sn, Te, Ti, V, Zn. The elements included in the Si-rich solid solution are B, C, Ge, N, Sn, Ti, Zn. All other elements are treated as insoluble in solid Si.

- FSupsi information:
1. General description,
2. List of optimized systems.

FSnobl - SGTE noble metal database

- The database contains evaluated thermodynamic parameters for alloys of Ag, Au, Ir, Os, Pd, Pt, Rh, Ru alloyed amongst themselves and also in alloys with the metals Al, As, Bi, C, Co, Cr, Cu, Fe, Ge, In, Mg, Ni, Pb, Sb, Si, Sn, Ta, Te, Ti, Tl, Zn, Zr.

- Noble metals and their alloys have a wide variety of applications, and calculations of relevant phase equilibria in a particular case are important e.g. for optimizing suitable alloy compositions or predicting reaction products in chemically aggressive environments.

- FSnobl information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

SGnucl - SGTE nuclear database

- includes the elements O, U, Zr, Fe, Cr, Ni, Ar, H. Also included are systems formed among the six oxides UO2, ZrO2, FeO, Fe2O3, Cr2O3, NiO.

- has been generated by Thermodata (Grenoble) as part of a much bigger database effort to cover many thermochemical aspects related to the field of nuclear reactors. The SGnucl database is specially made for the investigation of in-vessel chemical reactions. It is an SGTE approved database and has been converted for use with FactSage by GTT Technologies.

- SGnucl information:
1. General description,
2. Additional information from SGTE (Thermodata) (PDF file),
3. List of optimized systems and phase diagrams,
4. Calculated phase diagrams.

SGTE - SGTE(2004) alloy database

- SGTE is an extensive new update (2004) of the previous SGSL (1991) alloy database.

- it contains data for over 300 completely assessed binary alloy systems and 120 ternary and higher-order systems that include the 78 elements Ag, Al, Am, As, Au, B, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, Hf, Hg, Ho, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr

- SGTE information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

BINARY - SGTE(2004) free alloy database

- is the SGTE free binary alloy database and comprises some 115 of the BINARY systems taken from the SGTE alloy databases.

- BINARY information:
1. General description,
2. List of optimized systems and phase diagrams,
3. Calculated phase diagrams.

OLI-Systems aqueous databases

- OLIP (Public.ddb) contains core data for the thermodynamic, transport, and physical properties for 79 inorganic elements (including actinides, heavy and precious metals) and their associated aqueous species. The databank also includes over 3000 organics (including electrolytes, chelates and organo-metallic species) applicable in the following ranges: temperature, -50 to 300 °C; pressure, 0 to 1500 bar; ionic strength, 0 to 30 molal. It also contains data for the non-ideal gas phase and for many pure solid precipitates.

- OLIC (Corrosion.ddb) the Corrosion Databank for the CorrosionAnalyzer.

- OLIG (Geochem.ddb) the Geo Chem Databank for minerals.

- OLIL (LowTemp.ddb) the Low Temp Databank for minerals at less than 0 °C.

- OLI-Systems information: FactSage and the OLI Databanks.

TDNucl Thermodata nuclear database

- TDNucl is a database for in- and ex-vessel applications containing 18+2 elements : O, U, Zr, Ag, In, B, C, Fe, Cr, Ni, Ba, La, Sr, Ru, Al, Ca, Mg, Si + Ar, H. and including the 15 oxide system: UO₂, ZrO₂, In₂O₃, B₂O₃, FeO, Fe₂O₃, Cr₂O₃, NiO, BaO, La₂O₃, OSr, Al₂O₃, CaO, MgO, SiO₂.

- covers the entire field from metal to oxide domains. It allows the user to calculate the thermochemical equilibrium state at any step of a severe accident and to use the results of the thermodynamic approach for improving the predictions of thermo-hydraulic or other accidents codes.

- has been generated by Thermodata (Grenoble) and converted for use with FactSage by GTT Technologies.

- Applications are numerous and include: