The FactSage 5.5–accessible 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 updated databases were publicly released in 2004 for the first time, so the present databases are much expanded beyond what was available in the former FS50 FACT databases.

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 ( .sda or .sdb files) and "pure compound" databases ( .cdb files). 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.

The documentation file you are now reading gives a general overview of the use of databases with FactSage 5.5. Even experienced FactSage users are strongly encouraged to read this documentation carefully because with FactSage 5.3 & 5.4 many new features were introduced, not only in the content of the databases but also in the way they are organized and used and in the documentation for assisting with species selection, etc.

Extensive documentation on each individual database can be obtained by clicking on Database Documentation ® database name on the FactSage main menu.

1.2 References

A list of literature references can be found by clicking on General -> List of References. This contains general references on FactSage, references on the thermodynamic models, and references on the optimizations for the FACT databases.

2.0 THE OLD FACT FS50 DATABASES

2.1 Why you may still require the old databases:

The old FACT pure compound database (FS50Base.cdb) has been extended and updated and is now replaced by the FACT53 compound database (FS53Base.cdb). The old FACT solution database (FS50Soln.sda) has been extensively updated and extended and has been subdivided into the FToxid, FTsalt, FThall, FTmisc and FThelg solution databases.

File names, phase names and component numbers are all different in the new databases than in the old databases. Therefore, any saved input files for the Equilib or PhaseDiagram modules (Equi*.dat and Phas*.dat files) which were produced with FactSage 5.2 or earlier versions will not be able to access the new databases. If you wish to use such saved files with Equilib or PhaseDiagram, you must first click on Data search ® Databases and include the old FACT (FS50Base.cdb and FS50Soln.sda) databases in your data search.

Similarly, the worked examples ("slide show examples") which are included with the Equilib and PhaseDiagram modules have not yet been modified to read the new databases. Therefore, to generate these examples you must still include the old FACT databases in your data search.

2.2 FACT (FS50Base.cdb) compound database:

Over 4400 stoichiometric compounds, including compounds evaluated/optimized by the FACT group to be thermodynamically consistent with solutions in the FACT solution database and compounds for which data have been selected from standard compilations.

2.3 FACT (FS50Soln.sda) database

Oxide, salt, sulphide, metallic and semiconductor solutions evaluated/optimized by the FACT group before 2001.

3.0 THE PRESENT FACT DATABASES

3.1 Corresponding solution and compound databases:

The old FACT solution database (FS50Soln.sda) has been greatly extended and updated, and has been subdivided into the FToxid, FTsalt, FThall, FTmisc, FThelg and FTpulp solution databases, each containing data for a group of systems (oxides, salts, etc.) as described below.

For each of these solution databases, there is a corresponding coupled pure compound database which contains data for all stoichiometric solid compounds which have been optimized to be thermodynamically consistent with the data in the corresponding solution database. Formerly, data for compounds obtained by optimization and data for compounds taken from standard compilations were included together in the single FACT (FS50Base.cdb) compound database. This made species selection with the Equilib or PhaseDiagram modules difficult because it was not evident whether or not the data for any given compound in the compound database were thermodynamically consistent with the optimized solution data. The present system has been designed to overcome this problem. If you select a solution from, for example, the FToxid solution database, and a compound from the corresponding coupled FToxid compound database, you are assured of thermodynamic consistency because the two data sets were obtained by simultaneous evaluation/optimization.

3.1.1 Recommended procedure for species selection

Therefore, the recommended procedure for species selection with the Equilib or Phase Diagram modules is as follows. Let us say for example that you want to calculate an equilibrium involving solid stoichiometric oxides, solid and liquid oxide solutions, and a gas phase.

- Select the solution phases from the FToxid solution database.

- Select the solid stoichiometric compounds preferentially from the FToxid compound database; that is, if the same compound is found in both the FToxid compound database and the general FACT53 compound database, select the one in the FToxid database. (To make this easy, a new feature was added to FactSage 5.3 permitting you to automatically select compound species only from specified databases). If a solid compound is found in the FACT53 database and not in the FToxid compound database you may, of course, select it as well. However, you will be aware that its properties have not been optimized to be thermodynamicallly consistent with the solution data.

- Finally, gaseous species should be selected from the FACT53 general compound database since, except in a very few cases, the other compound databases do not contain any data for gases.

3.1.2 Database naming convention

Note that the "53" in a database name (e.g. FS53base.cdb) indicates that it was released for the first time with FactSage 5.3. Most of the databases released with FactSage 5.4 and 5.5 have been updated. However, they retain the "53" designation.

3.2 The FACT53 (FS53Base.cdb) general compound database

This database contains over 4500 compounds. It contains selected data for thousands of compounds taken from standard compilations as well as most of the data for those compounds which have been evaluated/optimized to be thermodynamically consistent with the FToxid, FTsalt, FThall, . . . etc. solution databases. That is, for these compounds, the data for the solid and liquid phases in the FACT53 database and in the FToxid, FTsalt, FThall, . . .etc. compound databases are identical. (Data for the gaseous phase are generally found only in the FACT53 database.) In a few cases, the data for a phase in the FACT53 database may differ somewhat from that in the FToxid, FTsalt, FThall, . . . etc. compound databases. In the event of duplication you should preferentially select the species from the FToxid, FTsalt, FThall, . . . etc. database as described in section 3.1.1 (Never simultaneously select the same species from more than one compound database.)

3.3 FToxid (FToxid53Soln.sda) solution database:

Oxide solutions evaluated/optimized by the FACT group.

FToxid (FToxid53Base.cdb) compound database:

All stoichiometric solid and liquid oxide compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FToxid solution database.

3.4 FTsalt (FTsalt53Soln.sda) solution database:

Salt solutions evaluated/optimized by the FACT group (except for cryolite and some related solutions which are in the FThall databases.).

FTsalt (FTsalt53Base.cdb) compound database:

All stoichiometric solid and liquid salts evaluated/optimized by the FACT group to be thermodynamically consistent with the FTsalt solution database.

3.5 FThall (FThall53Soln.sda) solution database:

Liquid and solid cryolite, other salts, alloys, oxides and other solutions relevant to the production of Al in the Hall‑Héroult Process. Evaluated/optimized by the FACT group.

FThall (FThall53Base.cdb) compound database:

All stoichiometric solid and liquid compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FThall solution database.

3.6 FTmisc (FTmisc53Soln.sda) solution database:

Sulfide, metallic and other "miscellaneous" solutions evaluated/optimized by the FACT group and not found in the FToxid, Ftsalt, FThall, or FThelg databases.

FTmisc (FTmisc53Base.cdb) compound database:

All stoichiometric solid and liquid compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FTmisc solution database.

3.7 FThelg (FThelg53Soln.sda) solution database:

This database contains data for 1440 aqueous solutes in water. These incorporate the Helgeson equation of state for temperatures up to 350^oC and pressures to 165 bar as well as the extended Debye‑Hückel (Davies) equation.

FThelg (FThelg53Base.cdb) compound database:

This database contains data for several pure solid compounds and gases which are thermodynamically consistent with the FThelg solution database.

3.8 FTpulp (FTpulp55Soln.sda) solution database:

Solutions with applications to the pulp and paper industry, as well as to applications in corrosion and combustion, evaluated/optimized by the FACT group.

FTpulp (FTpulp55Base.cdb) compound database:

All stoichiometric solid and liquid compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FTpulp solution database

4.0 THE FactSage ALLOY DATABASES

4.1 Overview

Several large databases for metallic alloys are the result of recent evaluations/optimizations by the FactSage groups (FACT, Montréal; GTT Technologies, Aachen; The Spencer Group, Trumansburg NY). For each group of systems there is a corresponding pair of databases - a solution database and a compound database – containing data for solutions and compounds which have been evaluated and optimized together, exactly as described above in Section 3.1.

4.2 FSlite (FSlite53Soln.sda) solution database:

Light metal (Al-, Mg and Ti‑based) alloy solutions selected/evaluated/optimized by the FactSage groups.

FSlite (FSlite53Base.cdb) compound database:

All stoichiometric solid and liquid metals and intermetallic compounds selected/evaluated/optimized by the FactSage groups to be thermodynamically consistent with the FSlite solution database.

4.3 FSstel (FSstel53Soln.sda) solution database:

Steel alloy solutions selected/evaluated/optimized by the FactSage groups.

FSstel (FSstel53Base.cdb) compound database:

All stoichiometric solid and liquid metals and intemetallic compounds selected/evaluated/optimized by the FactSage groups to be thermodynamically consistent with the FSstel solution database.

4.4 FScopp (FScopp54Soln.sda) solution database:

Copper‑based metal alloy solutions evaluated/optimized by the FactSage groups.

FScopp (FScopp54Base.cdb) compound database:

All stoichiometric solid and liquid metals and intermetallic compounds evaluated/optimized by the FactSage groups to be thermodynamically consistent with the FScopp solution database.

4.5 FSlead (FSlead54Soln.sda) solution database:

Lead‑based metal alloy solutions evaluated/optimized by the FactSage groups.

FSlead (FSlead54Base.cdb) compound database:

All stoichiometric solid and liquid metals and intermetallic compounds evaluated/optimized by the FactSage groups to be thermodynamically consistent with the FSlead solution database

4.6 FSupsi (FSupsi54Soln.sda) solution database:

Ultrapure silicon alloy solutions evaluated/optimized by the FactSage groups.

FSupsi (FSupsi54Base.cdb) compound database:

A few stoichiometric compounds evaluated/optimized by the FactSage groups to be thermodynamically consistent with the FSupsi solution database.

5.0 THE SGTE DATABASES AND THE THERMODATA DATABASE

The following databases have been prepared by the international SGTE consortium.

5.1 SGPS (SGPSBase.cdb) – the SGTE pure substances database.

This is the pure compound database for >4500 compounds compiled by the SGTE groups. In general, these data have not been optimized to be necessarily thermodynamically consistent with the SGTE solution databases.

This database is unchanged from the version available with FactSage 5.0/5.2.

5.2 The SGTE alloy solution databases

The SGTE solution database (SGTE2004Soln.sda) contains data for metallic alloy solutions evaluated/optimized by the SGTE groups, and the corresponding SGTE intermetallic compounds database (SGTE2004Base.cdb) contains data for stoichiometric solid and liquid metals and intermetallic compounds optimized by the SGTE groups to be consistent with the SGTE solution database, exactly as described above in Section 3.1.

These databases were released in 2004 and are nearly double the size of the previous SGTE alloy databases which were released in 1991. For use with FactSage, the previous (1991) SGTE alloy databases were called SGSL (SGSLBase.cdb and SGSLSoln.sda). Exactly as for the case of the FACT databases as described above in Section 2.1, if you have saved input files which were made using the old SGSL databases, then these input files will not be able to access the new SGTE databases. To use these saved files you must still include the old SGSL databases in your data search.

5.3 The free SGTE binary (BINS) alloy databases

The SGTE free binary (BINS) alloy databases (BINSbase.cdb and BINSsoln.sdb) comprise some 115 of the BINARY systems contained in the SGTE alloy databases. This pair of corresponding coupled databases contain model parameters for binary systems only. No model parameters for ternary or higher‑order systems are included. Please note that this database is intended for calculation of phase equilibria in BINARY systems only. The database does not contain any ternary model parameters. The database can NOT be used for calculations in ternary and higher‑order systems, as this will almost certainly result in totally incorrect results.

The selection of systems has been made so as to provide users with assessed data for a cross‑section of system types, the stored data for which provide information on the systems concerned as well as allowing practice in the use of different software for phase diagram and thermodynamic property calculations. The data for the free systems may also be useful as a basis for developing one's own database with the new OptiSage optimization module, especially because of their compatibility with all other SGTE databases.

5.4 SGnucl (SGnucl54Soln.sda) solution database:

Alloy and oxide solutions evaluated/optimized by Thermodata, Grenoble as part of a larger database effort to cover many thermochemical aspects related to nuclear reactors.

SGnucl (SGnucl54Soln.cdb) compound database:

Stoichiometric solid and liquid metals, intermetallic compounds and oxides evaluated/optimized by Thermodata, Grenoble to be thermodynamically consistent with the SGnucl Solution database.

5.5 FSnobl (FSnobl53Soln.sda) solution database:

Noble metal alloy solutions selected/evaluated/optimized by the SGTE and FactSage groups.

FSnobl (FSnobl53Base.cdb) compound database:

All stoichiometric solid and liquid metals and intermetallic compounds selected/evaluated/optimized by the SGTE and FactSage groups to be thermodynamically consistent with the FSnobl solution database.

5.6 TDnucl (TDnucl54Soln.sda) solution database:

Alloy and oxide solutions evaluated/optimized by Thermodata, Grenoble to cover many thermochemical aspects related to nuclear reactors.

TDnucl (TDnucl54Base.cdb) compound database:

Stoichiometric solid and liquid metals, intermetallic compounds and oxides evaluated/optimized by Thermodata, Grenoble to be thermodynamically consistent with the TDnucl solution database.

6.0 THE FactSage ELEM COMPOUND DATABASE

The ELEM database contains standard state data for all the elements taken from the FACT53 compound database. This database is consulted internally by the FactSage modules in order to obtain reference states for the calculations. You do not need to activate this database during any calculations, however you must not delete it from your computer.

7.0 DOCUMENTATION FOR ASSISTANCE WITH SPECIES
AND PHASE SELECTION

Several features of FactSage are designed to aid users in making a proper selection of solution and compound species when using the Equilib or Phase Diagram modules. One such feature is the introduction of corresponding solution and compound databases as described in Section 3.1 and 3.1.1. Another is the improvement to the nomenclature for approved solution subsets as described in Section 8.

In addition, several types of databases documentation can be obtained from the main FactSage menu by clicking on Documentation ® name of database:

7.1 General Description

In the main FactSage menu, click on Documentation ® name of database ® General Description to obtain an overview of the contents of the database, the systems, components and phases, composition and temperature limits of applicability, estimates of accuracy, etc.

7.2 List of optimized systems and calculated binary phase diagrams

In the main FactSage menu, click on Documentation ® name of database ® List of optimized systems and calculated binary phase diagrams.

This will open a file with tables summarizing the contents of the database in terms of the assessed and optimized systems and phases it contains. These tables assist in species selection for a calculation by providing:

- a list of all the unary, binary ternary and quaternary systems which have been assessed (i.e. for which assessed parameters are in the database)

- a list of all assessed phases in each of the systems

- assistance with phase selection

Furthermore, phase diagrams have been calculated for all the binary systems using the assessed parameters contained in the database. The diagram for a particular binary system can be viewed by clicking on the binary system in the table. The diagrams contain the names of the stable phases in each system and thus provide guidance in phase selection for calculations in higher‑order systems. (Alternatively, the same diagrams can be displayed by following the procedure described in Section 7.3)

By referring to these tables and phase diagrams, the user will be able to determine whether proposed calculations for a particular higher‑order system will be based on a complete set of assessed binary and ternary parameters (at best) or summation of binary parameters only (at worst). Clearly the latter case, or use of incompletely assessed data sets, can lead to incorrect or unreliable results. In a binary system, if no assessed mixing parameters are available for a particular phase, the phase will be treated as ideal. Correspondingly, the properties of a ternary or higher‑order phase will be calculated applying the appropriate models used in the database. This procedure may give useable results if the alloy compositions in question are close to a pure component or to a binary edge for which assessed data are available. However, results of calculations for other composition ranges should be treated with extreme caution.

7.3 Phase Diagrams

In the main FactSage menu, click on Documentation ® name of database ® Phase diagrams. A list will appear of phase diagrams which have been calculated for all the binary systems using the assessed parameters contained in the database. The diagram for a particular binary system can be viewed by clicking on its name. (Alternatively, the same diagrams can be displayed by following the procedure described in Section 7.2).

7.4 List of compounds and solutions

In the main FactSage menu, click on Documentation ® name of database ® List of compounds and solutions to obtain a listing and a brief description of all compounds in the compound database and of all solution phases in the corresponding solution database.

7.5 Description of solution phases

When executing the Equilib or PhaseDiagram modules, on the main menu window, right click on the name of the solution phase and then click on more information. Detailed information on this solution phase will then be displayed. This information includes the phase components, limits of applicability, compatibility with other solutions and compounds, conditions under which this phase should or should not be selected, whether the immiscibility ("I") option needs to be used, etc. The displayed description of the phase may also contain some reference numbers. By clicking on References you can display these. (Alternatively, you can access the entire reference list on the main FactSage menu under Documentation ® List of references.)

The entire file containing these detailed descriptions of all the phases in the solution databases can be displayed from the main FactSage menu under Documentation ® name of database ® Description of solutions.

8.0 THE MEANING OF "SOLUTIONA, SOLUTIONB, SOLUTIONC, . . . ., SOLUTION?" AND HOW THIS CHANGED IN FactSage 5.3

Many solutions in the FACT (FTxxxx) solution databases contain a large number of components, but not all binary and ternary sub‑systems have been assessed and optimized; sub‑systems which have not been assessed and optimized are assumed ideal or are approximated. Properties of multicomponent solutions are estimated from the assessed binary and ternary parameters by means of the solution models. In some cases these assumptions, approximations and estimates are adequate, but in other cases, caution should be exercised. Consequently, for certain solution phases, the databases contain approved lists of those components which, if grouped together as a multicomponent solution, can be expected to result in reasonable calculations.

As an example, the molten salt solution FTsalt‑SALT contains a large number of components. The components in the group (LiCl-NaCl-KCl-MgCl₂-CaCl₂-MnCl₂-FeCl₂-FeCl₃-CoCl₂-NiCl₂) have been assessed together, and so calculations involving this solution (or any sub‑system thereof) are approved. This is the solution "FTsalt‑SALTB". Also, the components in the group (LiCl-NaCl-KCl-RbCl-CsCl-MgCl₂-CaCl₂-SrCl₂-BaCl₂) have been assessed together, and this is the approved solution "FTsalt-SALTD. There are also other approved component groupings (FTsalt‑SALTC, . . . . , FTsalt-SALTH). Finally, FTsalt‑SALT? contains all the components in FTsalt‑SALT. Suppose that you are performing a calculation involving the reactants NaCl-KCl-SrCl₂-CoCl₂. When you use the Equilib or PhaseDiagram modules you will be given the choice of selecting FTsalt-SALTB (which will contain NaCl-KCl-CoCl₂ but not SrCl₂), or FTsalt-SALTD (which will contain NaCl-KCl-SrCl₂ but not CoCl₂), or FTsalt-SALT? which will contain all four chlorides. (Right click on the phase name in the menu window of the Equilib or Phase Diagram module to see the list of components in each group which are relevant to the current calculation.) You have now been alerted to the fact that no assessments have been made for solutions containing SrCl₂ and CoCl₂ simultaneously. If you select SALTB, then the calculations will give SrCl₂as insoluble in the molten salt solution. If you select SALTD, CoCl₂ will be calculated to be immiscible. You can now still proceed, if you wish, and perform calculations involving the entire NaCl-KCl-SrCl₂-CoCl₂solution, by clicking on FTsalt-SALT? but you will have been made aware that this is not an approved group of components and that substantial inaccuracies in the calculations may result.

8.1 How this changed with FactSage 5.3

Continuing with the preceding example, with FactSage 5.3, 5.4 and 5.5, "FTsalt-SALTB" is always the group (LiCl-NaCl-KCl-MgCl₂-CaCl₂-MnCl₂-FeCl₂-FeCl₃-CoCl₂-NiCl₂), "FTsalt-SALTD" is always the group (LiCl-NaCl-KCl-RbCl-CsCl-MgCl₂-CaCl₂-SrCl₂-BaCl₂), etc. Formerly, with FactSage 5.2 (and earlier versions) however, the first approved group found to contain components relevant to a given calculation was always called "SALTA", the second was always "SALTB", and so on in alphabetical order. So in the above example, with FactSage 5.2 the NaCl-KCl-CoCl₂ solution would have been "SALTA" and the NaCl-KCl-SrCl₂ solution would have been “SALTB”. However, the same solutions might well have been assigned other letters in other calculations with different reactants. It is hoped that the new system is less confusing.

Note: If you use the old FACT (FS50Soln.sda) database (see Section 2.0 above), then the old system will be in effect even with FactSage 5.3 and 5.4. This is necessary in order to permit the database to be accessed properly by input data files (equi*.dat or phas*.dat files) which you may have created in the past.

9.0 DOWNLOADING UPDATED DATABASE DOCUMENTATION
FROM THE WEB

As updated database documentation (that is, all the files accessible under Documentation on the FactSage main menu) becomes available, it will be posted on our website <www.factsage.com> and may be downloaded to replace the old documentation. As such updates become available they will be announced in the FACT newsletter.