FactSage 7.1 - Summary of Databases



    Overview of databases


 Compound Databases :

  

    FactPS - FACT pure substances database

    SGPS - SGTE pure substances database

  FTDemo - FACT slide show demonstration database


Coupled Compound & Solution Databases :


Package:    

FToxid - oxide database for slags, glasses, ceramics, refractories
FTsalt - salt database
FThall - Hall 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 - light metal database (formerly FSlite)
FTnucl
- FACT nuclear database.



Databases:    

    FScopp - copper alloy database

    FSlead - lead alloy database

    FSstel - steel database

    FSupsi - ultrapure silicon database

   
Databases :    

SGnobl - noble metal database (formerly FSnobl)
SGnucl - nuclear database
SGTE(2014) - alloy database (formerly SGTE (2011))
SGsold - solders database
BINS - (2014) free alloy database


     Other Databases:    

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

    TDnucl and TDmeph - Thermodata 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 over 4777 compounds (pure substances).

- 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 for over 3750 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, Na2O, MnO, Mn2O3, NiO, P2O5, PbO, SnO, TiO2, Ti2O3, 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, Na, Al, Si // O, F up to 50% fluoride.

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

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 25 cations Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, NH4, Mn, Al, Fe(II), Fe(III), Co, Ni, Pb, La, Ce, Nd, U, Pu, Th, Cr, Mo  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 O2- 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-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.

- 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-Cu-Fe-Mn-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]

- 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 - FACT light metal database
(formerly FSlite)



-  The FTlite Database is designed for thermodynamic and phase equilibrium calculations involving Al alloys and Mg alloys. Calculations involving Ti alloys and Li-Na-K mixtures can also be performed but not to the same extent as for Al- and Mg-alloys.

 

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, Hg, Ho, In, K, La, Li, Lu, Mg, Mn, N, Na, Nb, Nd, Ni, O, P, Pb, Pr, S, 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, Cr, Cu, Dy, Er, Eu, Fe, Gd, Ge, H, Ho, In, K, La, Li, Lu, Mg, Mn, Na, Nd, Ni, Pb, Pr, Sb, Sc, Si, Sm, Sn, Sr, Tb, Ti, Tm, V, Y, Yb, Zn, Zr .

 

- A total of 622 binary systems have been evaluated, for most of them over the entire range of composition and for all stable phases. For around 120 of these binary systems, only the liquid phase mixing parameters are stored. Several dozen ternary systems have been assessed, and important quaternary systems have also been evaluated. The database contains 200 solution phases and over 1400 pure compounds (with more than 1700 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 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.



FSstel - FactSage steel database



-  contains data for 140 completely assessed binary alloy systems, 100 ternary and 20 quaternary systems that include the elements Al, B, Bi, C, Ca, Ce, Co, Cr, Cu, Fe, Hf, La, Mg, Mn, Mo, N, O, Nb, Ni, P, Pb, S, Sb, Si, Sn, Ta, Te, 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.

 


SGnobl - SGTE noble metal database
(formerly FSnobl)



-  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.

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(2014) alloy database



- The SGTE 2014 database represents a significant update and revision of the previous  SGTE 2011 alloy database.

- The 78 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,   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 577 completely assessed binary alloy systems, of which over 32 are newly assessed systems and many others have been revised or amended on the basis of newly published experimental information. The database also includes about 141 ternary and 15 higher-order systems for which assessed parameters are available for phases of practical relevance. The systems now incorporate approximately 317 different solution phases and 1166 stoichiometric intermetallic compound phases. This version of the SGTE Solution Database thus represents a significantly upgraded general alloy database. The database is intended to provide a sound basis for calculations relating to the production, heat treatment, constitution, and application of a wide range of alloy types.

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


SGsold - SGTE solders database



- This is a new 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.

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


BINS - SGTE(2014) free alloy database



- This is  the SGTE free binary alloy database which comprises some 109 of the BINARY systems taken from the SGTE(2004) 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 and Me-B-Si 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.


TDnucl and TDmeph 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.

 

- TDmeph is a similar database containing 14+2 elements : O, U, Pu, Zn, Fe, Si, C, Ba, Ce, Cs, La, Mo, Ru, Sr + Ar, H.

- 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:


General FactSage Database Documentation



- All FactSage databases:  Detailed Documentation and Information.