SGTE Databases

Assessed thermodynamic database consist of model parameters which describe as accurately as possible experimental data on binary, ternary systems and higher order systems. The models are based on physical principles which make it possible to extrapolate to commercially interesting multicomponent systems. Extrapolation from several assessed lower order systems require that these systems are internally consistent and this take time and effort to achieve. At present a number of commercially interesting as well as scientifically challenging materials have been collected into databases which are available and listed below. Most of these ara available for a fee.

The SGTE members have also their own databases, please check on the web sites listed on the home page.

PURE,
SGTE pure element database

Producer: SGTE, Scientific Group Thermodata Europe

Reference: Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) pp. 317-425

SGTE is a consortium of eight European research centers engaged in the development of thermochemical databases for inorganic chemistry and metallurgy and their application to practical problems.

The PURE database contains assessed thermochemical data for all stable and many metastable modifications from 298.15 K up to the gaseous state for the following elements:

Ag, Al, Am, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, 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

These descriptions of the pure elements are used in all the SGTE databases. This database can only be used for extracting data for assessment work or to tabulate or plot data for the pure elements.

SSUB
SGTE substance database

Producer: SGTE, Scientific Group Thermodata Europe

Contact person: Prof I Ansara, LTPCM, INPG, Grenoble, France

SGTE is a consortium of eight European research centers engaged in the development of thermochemical databases for inorganic chemistry and metallurgy and their application to practical problems. The SGTE database has several subsets, the two main ones are the substance database, SSUB, and the solution database, SSOL.

The SSUB database contains assessed thermochemical data for about 4000 condensed compounds or gaseous species. The data for each compound or species consist of:

• The enthalpy of formation at 298.15 K (relative to pure elements)
• The entropy at 298.15 K (from 3rd law integrations or estimations)
• The temperature dependence of the heat capacity at constant pressure from 298.15 K up to the gaseous state.

The data has been generated by SGTE or critically assessed from different sources like TCRAS, JANAF, Kubaschewski and Barin and Knacke. For each species the reference is given. All data is for 1 bar. This database is particularly useful for:

• Tabulation of thermochemical data
• Computations and tabulations of reactions and equilibrium constants
• Computation of complex gas equilibria for multicomponent systems with no solid solutions. The gas phase is treated as ideal.

This database was completely revised in 1994 and is updated annually and extended with several new compounds each time. Last update is from 1998.

SSOL
SGTE solution database

Producer: SGTE, Scientific Group Thermodata Europe

Contact person: Bo Sundman, Thermo-Calc Group

SGTE is a consortium of eight European research centers engaged in the development of thermochemical databases for inorganic chemistry and metallurgy and their application to practical problems. The SGTE database has several subsets, the two main ones are the substance database, SSUB, and the solution database, SSOL.

The important feature of a thermochemical database is that one may combine several assessed systems and calculate an extrapolation into higher order systems. Such extrapolations require experience and understanding and the producer or vendor should be contacted if problems occur.

Status of the SGTE solution database November 1993 (Note that the actual systems included in a distribution may be different due to updates and inconsistencies detected later.)

The descriptions of the elements are identical to the descriptions in PURE, the SGTE pure element database.

Assessed data for condensed phases in the following binary systems:

Ag-Au, Ag-Cu, Ag-Ge, Ag-Pb, Ag-Si, Ag-Sn, Al-As, Al-Bi, Al-Ca, Al-Fe, Al-Ga, Al-Ge, Al-In, Al-Mg, Al-Mn, Al-Pb, Al-Si, Al-Sn, Al-Zn, As-Ga, As-Ge, As-In, Au-Bi, Au-Ge, Au-In, Au-Pb, Au-Sb, Au-Si, Au-Sn, Au-Tl, Bi-Cu, Bi-Ga, Bi-Ge, Bi-In, Bi-K, Bi-Sn, Bi-Tl, Bi-Zn, C-Co, C-Cr, C-Cu, C-Fe, C-Mn, C-Mo, C-Nb, C-Ni, C-Pb, C-Ti, C-V, C-W, Ca-Fe, Co-Cr, Co-Fe, Co-Mn, Co-Ni, Cr-Cu, Cr-Fe, Cr-Mo, Cr-N, Cr-Ni, Cr-V, Cr-W, Cs-K, Cs-Na, Cs-Rb, Cu-Fe, Cu-Mg, Cu-Ni, Cu-P, Cu-Pb, Cu-Si, Cu-Tl, Cu-Zn, Fe-Mn, Fe-Mo, Fe-N, Fe-Nb, Fe-Ni, Fe-Pb, Fe-S, Fe-Si, Fe-Ti, Fe-V, Fe-W, Ga-Ge, Ga-In, Ga-Pb, Ga-Sn, Ga-Zn, Ge-In, Ge-Pb, Ge-Sb, Ge-Sn, Ge-Tl, Ge-Zn, K-Rb, (Mg-Sb), Mg-Si, (Mg-Sn), Mo-N, Mo-Nb, Mo-Ni, Mo-W, N-Ni, N-Ti, Na-Rb, Ni-W, Pb-Si, Pb-Sn, Sb-Sn, Si-Mo, Si-Sn, Si-Ta, Si-Ti, Si-W, Si-Zn

Assessed data for the condensed phases in the following ternary and higher order systems:

Ag-Au-Ge, Ag-Au-Si, Ag-Cu-Pb, Al-As-Ga-Ge, Al-Ga-Ge, Al-Ga-In, Al-Ge-Sn, Al-Mg-Si, Al-Si-Zn, Au-In-Pb, Bi-Ga-Zn, C-Co-Cr, C-Co-Cr-W, C-Co-Fe, C-Co-Fe-Ni, C-Co-Fe-Ni-W, C-Co-Fe-W, C-Co-Ni, C-Co-Ni-W, C-Co-W, C-Cr-Fe, C-Cr-Fe-Mo, C-Cr-Fe-Mo-W, C-Cr-Fe-W, C-Cr-Ni, C-Cr-W, C-Fe-Mn, C-Fe-Mn-V, C-Fe-Mo, C-Fe-Mo-W, C-Fe-N, C-Fe-Nb, C-Fe-Ni, C-Fe-Ni-W, C-Fe-Si, C-Fe-W, C-Mo-W, C-Ni-W, Co-Cr-W, Co-Fe-Mn, Co-Fe-Ni, Co-Fe-W, Co-Ni-W, Cr-Fe-Mo, Cr-Fe-Mo-W, Cr-Fe-N, Cr-Fe-N-Ni, Cr-Fe-Ni, Cr-Fe-Ni-Co, Cr-Fe-W, Cr-Mo-W, Cr-Ni-W, Cu-Fe-Ni, Cu-Fe-P, Fe-Mo-W, Fe-Ni-W, Ga-Ge-Sn, Mg-Sb-Sn, Sn-Pb-Te

A thorough revision of the SSOL database will be performed shortly.

SALT
SGTE molten salt database

Producer: SGTE, Scientific Group Thermodata Europe

Contact person: Alan Dinsdale, MTDS, NPL, England.

This molten salt database originates from FACT, Montreal Canada, and has been modified by Alan Dinsdale, NPL, and adopted by SGTE in May 1993. The molten salt phase is described using the two-sublattice ionic model¹.

The database contains the following assessed systems:

KBr-KCl, KBr-KF, KBr-KI, KCl-KF, KCl-KI, KF-KI, CsBr-CsCl, CsBr-CsF, CsBr-CsI, CsCl-CsF, CsCl-CsI, CsF-CsI, LiBr-LiCl, LiBr-LiF, LiBr-LiI, LiCl-LiF, LiCl-LiI, LiF-LiI, NaBr-NaCl, NaBr-NaF, NaBr-NaI, NaCl-NaF, NaCl-NaI, NaF-NaI, RbBr-RbCl, RbBr-RbF, RbBr-RbI, RbCl-RbF, RbCl-RbI, RbF-RbI, CsBr-KBr, CsBr-LiBr, CsBr-NaBr, CsBr-RbBr, KBr-LiBr, KBr-NaBr, KBr-RbBr, LiBr-NaBr, LiBr-RbBr, NaBr-RbBr, CsCl-KCl, CsCl-LiCl, CsCl-NaCl, CsCl-RbCl, KCl-LiCl, KCl-NaCl, KCl-RbCl, LiCl-NaCl, LiCl-RbCl, NaCl-RbCl, CsF-KF, CsF-LiF, CsF-NaF, CsF-RbF, KF-LiF, KF-NaF, KF-RbF, LiF-NaF, LiF-RbF, NaF-RbF, CsI-KI, CsI-LiI, CsI-NaI, CsI-RbI, KI-LiI, KI-NaI, KI-RbI, LiI-NaI, LiI-RbI, NaI-RbI, K₂CO₃-LiCO₃, K₂CO₃-Na₂CO₃, Li₂CO₃-Na₂CO₃, NaCl-Na₂SO₄, KCl-K ₂SO₄, CaCl₂-KCl, KCl-ZnCl₂, CaCl₂-ZnCl₂, Na₂CrO₄-NaOH, NaCl-NaOH, NaCl-Na₂CrO₄, Na₂CrO₄-Na₂SO₄, NaOH-Na₂SO₄.

M. Hillert et al, Met. Trans. A (1985), Vol 16A, pp. 261-266

SLAG
Database from IRSID for Fe-containing slags

Producer: IRSID, Institut de Recherches de la Siderurgie Francaise and G. K. Sigworth and J. F. Elliot

Contact person: Jean Lehmann, IRSID, Metz, France

References: H Gaye and J Welfringer, 2nd Int Symp on ``Metallurgical Slags and Fluxes'', Warrendale, P A, Met Soc of AIME, Eds H A Fine and D R Gaskell, 1984, p 357

G. K. Sigworth and J. F. Elliot. Metal Science, Vol 8, (1974), p 298 M. Hillert, Met. Trans. Vol 17A, (1986), pp. 1878-1879

This database consists of data for the liquid slag and condensed oxides for the Al₂O₃-CaO-FeO-Fe₂O₃-MgO-SiO₂ system. Recently, data for Na, Cr, Ni, P and S have been added and thus allow calculation of sulphide capacities of slags. The liquid slag is described with the cell model proposed by Kapoor-Frohberg and modified by Gaye. Composition variations in the solid oxides have not been taken into account.

The database also contains dilute solution parameters for about twenty elements in liquid iron compiled by Sigworth and Elliot and converted to regular solution parameters according to Hillert's suggestion.

The following dilute components are included

Ag Al B C Ca Co Cr Cu H Mn Mo N Nb Ni O P Pb S Si Sn Ti U V W Zr

Data are evaluated at infinite dilution and the recommended limit of any component is 0.1 concentrations but the user must carefully check each such case.

The database is suitable for activity and phase equilibria calculations in metallurgical slag systems containing iron.

G35
Group III-V binary semiconductor database

Producer: by an Informal Scientific Collaboration

Contact person: I Ansara, LTPCM, INPG Grenoble, France

Reference: I Ansara, C Chatillon, H L Lukas T Nishizawa, H Ohtani, K Ishida, M Hillert, B Sundman, B B Argent, A Watson, T G Chart and T Anderson, A Binary Database for III-V Compound Semiconductor Systems, Calphad, Vol 18, 1994, pp 177-222

This database contains the 15 possible binary systems between the group III elements Al, Ga and In and the group V elements P, As and Sb. It is freely available.

The database is compatible with PURE, the SGTE pure element database and SSUB, the SGTE substance database.