FactSage 8.3 - Summary of Databases



    Overview of databases


 Compound Databases :

  

    FactPS - FACT pure substances database

    SGPS - SGTE pure substances database

  FTDemo - FACT slide show demonstration database

  SGun - SGTE unary database


Coupled Compound & Solution Databases :


Package:    

FToxid - oxide database for slags, glasses, ceramics, refractories
FTsalt - salt database
FTsulf - sulfide database
FThall - Hall-Héroult aluminum database
FThelg - aqueous (Helgeson) database
FTmisc - miscellaneous database for sulfides, alloys, etc.
FTpulp - pulp and paper database (also for corrosion and combustion)
FTfrtz - fertilizer database (also for explosives)

FTOxCN - oxycarbonitride high temperature database


Other databases :

FTlite - Al-alloy, Mg-alloy and Ti-Alloy databases
FTnucl - FACT nuclear database.



Databases:    

    FScopp - copper alloy database

    FSlead - lead alloy database

    FSstel - steel database

    FSupsi - ultrapure silicon database

   
Databases :    

SGTE - alloy database
SGsold - solders database
BINS - free alloy database


     Other Databases:    

     SpMCBN - Spencer Group database for carbide, boride, nitride and silicide systems

  SGnobl - noble metal database

     TDnucl and TDmeph - IRSN nuclear databases

 

     General FactSage Database Documentation

 

 

Overview of databases



The Fact and FactSage databases are the largest set of evaluated and optimized thermodynamic databases for inorganic systems in the world. 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.

 

 

FactPS - FACT pure substances database



-  contains data for 5038 compounds (pure substances) comprising 7167 phases.

- 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).

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



 

SGPS - SGTE pure substances database



-  contains data for 3927 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, BaO, CoO, CrO, Cr2O3, Cu2O, GeO2, K2O, Li2O, Na2O, MnO, Mn2O3, NiO, P2O5, PbO, SnO, SrO, TiO2, Ti2O3, VxO, ZnO, ZrO2.

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

 

-  includes data for the oxyfluoride system Ca, Mg, Li, Na, K, Al, Si // O, F up to high fluoride concentrations with minor amounts of Fe, Cr, Mn, S.

The liquid/glass solution phase is called FToxid-Slag. FToxid-Slag includes dilute solutions of SO4, H2O/OH, CO3, Cl, I and solutions of S and F up to approximately 50% fluorides and sulfides (and up to 100% for some systems).

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

4. Calculated phase diagrams.

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 27 main cations Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, Mn, Al, Fe(II), Fe(III), Co, Ni, Zn, Pb, La, Ce, Th, U(III), U(IV), Pu(III), Pu(IV), Cr(II), Cr(III), Mo(V)  and 10 main anions F, Cl, Br, I, NO2,NO3, ClO4, OH, CO3, SO4.  The molten salt phase is called FTsalt-Salt.

FTsalt-Salt phase includes dilute solutions of O2- and OH-.

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

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



FTsulf - FACT sulfide  database



-  The FACT FTsulf database may be used for nearly all calculations involving sulfide solutions for applications involving equilibria among metal, liquid and solid sulfide phases, liquid and solid oxide phases, and gas. The database contains data for sulfide solutions and for three metal solutions (liquid, bcc, fcc) which are compatible with the sulfide solutions. The database contains data for stoichiometric sulfide, sulfate and arsenide compounds optimized to be consistent with the FTsulf solutions. Oxygen solubility in the liquid sulfide phase is taken into account. The database is consistent with the FToxid and FSstel databases (except for the liquid metal, fcc and bcc phases which should be selected from FTsulf.


-  The FTsulf database should NOT be used simultaneously with the FTLite, FScopp or FSlead databases.


-  The elements included in the FTsulf database are:Cu, Fe, Ni, Co, Cr, Mn, Pb, Zn, As, O , S.

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



FThall - FACT Hall-Héroult aluminum database



- contains data for all pure substances and 17 solution phases formed among Al-Mg-Na-Li-Ca-F-O-C. 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.

- FThelg-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-Cu-Fe-Mn-Ni-Co-Cr. Most solutions and stoichiometric phases have been removed from FTmisc to create the FTsulf sulfide database new to FactSage 8.2.

- the matte smelting system S-Cu-Fe-Ni-Co-Pb-Zn-As. This system has been superseeded by the new FTsulf database, which provides equally good or better results for most applications.

- liquid Fe with dilute solutes Ag, Al, B, Ba, Bi, C, Ca, Ce, Co, Cr, Cs, Cu, H, Hf, La, Mg, Mn, Mo, N, Nb, Nd, Ni, O, P, Pb, Pd, S, Si, Sn, Sr, Ta, Th, 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 solutes Ag, As, Au, Bi, Cu, Fe, Na, O, S, Sb, Sn, Zn [FTmisc-PbLQ]

- 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.

FTfrtz - FACT fertilizer database



- FTfrtz is used for the production of nitrate-based fertilizers, from hydrous to anhydrous conditions. It can also be used for calculating the thermodynamic properties and phase equilibria in the fertilizer products, and for some explosives.

 

- The FTfrtz compound and solution databases contain data for 26 pure salts and 14 salt solutions based on the family of ammonium nitrate (NH4NO3), ammonium di-hydrogen phosphate (NH4H2PO4), ammonium chloride (NH4Cl) and ammonium sulfate ((NH4)2SO4). fertilizers with additions of their corresponding potassium salts (and in some cases sodium salts). The model covers the addition of roughly up to 50 wt.% water (H2O).



FTfrtz database further information: 
1. General description,
2. List of solutions and compounds,
3. Calculated phase diagrams.

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

FTOxCN - FACT oxycarbonitride database



- contains data for performing equilibrium calculations in the Al-(Si-Ca-Mg-Fe-Na)-C-O-N-S system at very high temperatures.

FTOxCN database further information: 
1. General description,
2. List of solutions and compounds,
3. Calculated phase diagrams.

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

FTlite - Al-alloy, Mg-Alloy and Ti-alloy database



-  The FTlite Database is designed for thermodynamic and phase equilibrium calculations involving Al alloys, Mg alloys and Ti alloys. Calculations involving Li-Na-K-Mg-Ca-Sr-Ba mixtures with several other elements can also be performed.

 

Al Alloys
Ag, Al, As, Au, B, Ba, Be, Bi, C, Ca, Ce, Co, Cr, Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, H, Hf, Ho, In, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni,O, P, Pb, Pr, Sb, Sc, Si, Sm, Sn, Sr, Ta, Tb, Ti, Tm, V, W, Y, Yb, Zn, Zr
Mg Alloys
Ag, Al, B, Ba, Be, Bi, C, Ca, Ce, Co, Cr, Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, H, Ho, In, K, La, Li, Lu, Mg, Mn, Na, Nb, Nd, Ni, O, Pb, Pr, Sb, Sc, Si, Sm, Sn, Sr, Tb, Ti, Tm, V, Y, Yb, Zn, Zr .
Ti Alloys
Ag, Al, B, Ba, C, Ca, Ce, Co, Cr, Cu, Dy, Er, Eu, Fe, Ga, Gd, H, Ho, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Pr, Sc, Si, Sm, Sn, Sr, Ta, Tb, Ti, Tm, V, W, Y, Yb, Zn, Zr .

 

- A total of 992 binary systems have been evaluated, most of them over the entire range of composition and for all stable phases. Several dozen ternary systems have been assessed, and important quaternary systems have also been evaluated. The database contains 317 solution phases and 2145 pure compounds (with 2621 stoichiometric phases counting allotropic forms).

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

FTnucl - FACT nuclear database



The FACT FTnucl database has been developed for the nuclear industry. It contains data for pure substances and solutions containing the following elements:

 

Th, U, Np, Pu, Am

+ Zr, Fe, Ru, Ba
+ Li, Na, K, Rb, Cs
+ C, N, O, I
+ He, Ne, Ar, Kr, Xe, Rn


The database can be used for the development of advanced nuclear fuels base on:
- Th, U, Np, Pu and Am
- Oxides
- Carbides, nitrides and carbo-nitrides
- Metals

It can also be used for estimating the thermodynamic behavior and phase relationships involving fission products (based on Cs. I, Zr, Ru, Ba and Rb, and including noble gases and metallic claddings (Fe, Zr, C).



FScopp - FactSage copper alloy database



-  is directed primarily to Cu-rich alloys, but is intended to permit calculations over all ranges of compositions. It includes the elements Ag, Al, As, Au, Be, Bi, C, Ca, Cd, Co, Cr, Fe, Ga, Ge, H, Hg, In, Li, Mg, Mn, Mo, Na, Nb, Ni, O, P, Pb, Pd, Pt, S, Sb, Se, Si, Sn, Te, Ti, Tl, V, W, Zn, Zr.

- the database is generally valid for the temperature range of approximately 25 to 2200ºC.

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 Pb-rich alloy, but is intended to permit calculations over all ranges of compositions. It includes the elements: Ag, As, Au, Ba, Bi, C, Ca, Cd, Cu, Fe, Ga, H, Hg, In, Ni, O, S, Sb, Se, Si, Sn, Sr, Te, Tl, Zn.

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

- is generally valid for the temperature range of approximately 25 to 2200ºC.

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



FSstel - FactSage steel database



-  contains data for 379 completely assessed and 61 partially assessed binary alloy systems, 158 ternary and 28 quaternary systems that include the elements Al, B, Bi, C, Ca, Co, Cr, Cu, Fe, H, Hf, Mg, Mn, Mo, N, O, Nb, Ni, P, Pb, S, Sb, Si, Sn, Ta, Ti, V, W, Zn, Zr, RE (Sc, Y, La, Ce, Pr, Nd, Sm Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu).

 

- The database contains 186 solution phases and 1014 stoechiometric compounds.

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

- phase diagrams and phase transitions in a wide range of commercial steel compositions including stainless steels, and new advanced steels under development
- conditions for heat treatment operations to produce a desired constitution
- chemical reaction to reduce oxygen, sulphur, phosphorous, and hydrogen concentration levels in liquid steel through refining process in liquid state: sometime combinations of FSStel, FTOxid and FACTPS database are necessary
- understanding galvanizing bath chemistry and formation of intermetallic layers in galvanizing and galva-annealing process using conventional Zn bath and new AlMg bath
- conditions for scrap remelting to maintain as low concentrations as possible of undesirable “tramp elements”
- understanding of oxidation (PO2-X diagram) and corrosion (EpH diagram) of steel in conjunction with FTOxid, FactPS, FTmisc, and FTHelg databasemelt-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: Ag, Al, Au, B, Bi, C, Ca, Co, Cr, Cu, Fe, Ge, H, Hf, In, Li, Mg, Mn, Mo, N, Ni, O, P, Pb, Ru, Sb, Sn, Ta, Te, Ti, V, W, Y, Zn, Zr. 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.

 


SGTE 2022 - SGTE alloy database



The 79 elements included in the database are, Ag, Al, Am, As, Au, B, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, H, 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

From among these elements, there are some 784 completely assessed binary alloy systems. The database also includes about 142 ternary and 20 higher-order systems for which assessed parameters are available for phases of practical relevance. The systems incorporate 401 different solution phases and 1656 compound phases (mainly stoichiometric intermetallics).

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


SGsold - SGTE solders database



- This is a database from SGTE for alloy systems involving the following elements which are components of lead-containing and lead-free solders : Ag, Au, Bi, Cu, In, Ni, Pb, Pd, Sb, Sb, Zn. The systems incorporate 67 solution phases and 74 stoechiometric phases.

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


BINS - SGTE(2017) free alloy database



- This is  the SGTE free binary alloy database which comprises some 109 of the BINARY systems taken from the SGTE(2017) alloy database.

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



SpMCBN - The Spencer Group database for
carbide, nitride, boride and silicide systems



- The Spencer Group Non-Oxide Refractories Database, SpMCBN, contains assessed thermodynamic parameters for binary and ternary alloys of high-temperature materials containing carbon, nitrogen, boron, and silicon. The alloys include Me1-Me2-C, Me1-Me2-N, Me1-Me2-B, Me1-Me2-Si, Me-C-N, Me-C-B, Me-C-Si, Me-N-B, Me-N-Si, Me-B-Si and Me1-Me2-Me3 systems.

- includes the elements B, C, N, Si with Al, Ca, Co, Cr, Fe, Hf, Mg, Mn, Mo, Nb, Ni, Re, Sc, Ta, Tc, Ti, V, W, Y, Zr.

- While no data for oxide systems have been included in the database, a number of the elements listed above are important in refractory oxide materials. Reactions of the carbide, nitride, boride and silicide systems with such refractory oxides and with oxygen-containing gas atmospheres can be calculated using FactSage by selecting the SpMCBN database together with appropriate combinations of the FToxid, FactPS and SGPS databases for the materials in question.

 

SGnobl



-  The database contains evaluated thermodynamic parameters for 223 binary and 130 ternary alloys of Ag, Au, Ir, Os, Pd, Pt, Rh, Ru alloyed amongst themselves and also in alloys with the metals Al, As, B, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cu, Dy, Fe, Ge, Hf, In, Mg, Mo, Nb, Ni, Pb, Re, Sb, Si, Sn, Ta, Tc, Te, Ti, Tl, V, W, 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.

SGnobl information: 
1. General description,
2. List of optimized systems and phase diagrams,
3. List of compounds and solutions,
4. Calculated phase diagrams.


TDnucl and TDmeph nuclear databases developed by IRSN



- TDnucl 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. The database covers the following 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 oxides: UO2, ZrO2, In2O3, B2O3, FeO, Fe2O3, Cr2O3, NiO, BaO, La2O3, OSr, Al2O3, CaO, MgO, SiO2. It covers the entire field from metal to oxide domains.

 

- TDmeph is a specially developed database for new generation nuclear fuels containing 14+2 elements : O, U, Pu, Zn, Fe, Si, C, Ba, Ce, Cs, La, Mo, Ru, Sr + Ar, H.

Both databases are developed by Institut de Radioprotection et de Sûreté Nucléaire (IRSN) in France and converted for use with FactSage by GTT Technologies

Applications are numerous and include:

    • condensed state phase diagrams, transitions, liquidus/solidus, compositions and proportions,
    • coupling thermodynamics and thermo-hydraulic, viscosity, segregation, residual power distribution,
    • gaseous fission products release in any external conditions …etc

- TDnucl information: 
1. General description

- TDmeph information: 
1. General description


General FactSage Database Documentation



- All FactSage databases:  Detailed Documentation and Information.