THE FACT FTmisc DATABASES

The FTmisc solution database (FTmisc53Soln.sda) contains solutions evaluated/optimized by the FACT group. The FTmisc compound database (FTmisc53Base.cdb) contains all stoichiometric solid and liquid compounds evaluated/optimized by the FACT group to be thermodynamically consistent with the FTmisc solution database.

The systems in the FTmisc databases can be divided into six groups as follows.  (For detailed descriptions of the individual phases, see “Description of solutions.”)

 

(1) The S-Cu-Fe-Ni-Co-Cr-Mn system

 

This system has been recently evaluated and optimized with high precision for all phases, temperatures and compositions [4012, 4013, 4015, 4018,4019].  This database is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion or for inclusion formation in steelmaking. Equilibrium calculations with the slag solution FToxid-SLAG have not been extensively checked. For calculations involving smelting operations in the presence of a slag phase, it is recommended to use the optimization described in the following section (2).

The Cu-Fe-Ni-S quaternary system has been very accurately modeled over the entire composition range. The Co-S binary system and the Fe-Cr-S and Fe-Mn-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.  The liquid phase is modeled with the modified quasichemical model [1015, 1020] which takes into account short-range-ordering.  Solid solutions are modeled using sublattice models within the Compound Energy Formalism [1026]. Best calculations will be obtained for S-Fe-Ni-Co-Cr and S-Cu-Fe-Ni systems.

 

The following solutions and compounds form a thermodynamically self-consistent set of phases within this optimization:

 

Liquid sulfide     [FTmisc-MAT2] – all compositions from pure metal to pure sulfur

Beta Ni2S            [FTmisc-M3S2] – non-stoichiometric (Ni,Cu,Fe)2S1+x solution (previously called M2S_)

Pyrrhotite            [FTmisc-Pyrr] – non-stoichiometric  (Cu,Fe,Ni,Co,Cr,Mn)S1+x solution

(Fe,Cu,Ni)S2       [FTmisc-MeS2] – solution (previously called MS2_)

Pentlandite          [FTmisc-Pent] – (Fe,Ni,Cu)9S8 solution

CuMS                  [FTmisc-CuMS]  – Intermediate solution Cu-Fe-Ni-S. This solution phase does not emanate from any of the sub-binary systems

Covelite              [FTmisc-Cove] – CuS-FeS based solution with CuS as major component

Digenite/Bornite [FTmisc-Dgnt] – Cu2+xS-NiS-FeS solid solution.

Villamaninite      [FTmisc-Vill] – FeS2-NiS2­­-CuS2 solid solution

Millerite             [FTmisc-Mill] – NiS-CuS solid solution

Polydymite        [FTmisc-SpiS] – Ni3S4-Cu3S4 thiospinel

Fcc                     [FTmisc-FCCS] – Cu-Fe-Ni-Co-Cr-Mn-S fcc solution

Bcc                    [FTmisc-BCCS] – Cu-Fe-Ni-Co-Cr-Mn-S bcc solution

MeS_cubic        [FT-misc-MS-c] – (Mn,Fe,Ca,Mg,Cr)S solid solution with rocksalt structure

and the following stoichiometric compounds from the FTmisc compound database:

      Cr2S3, NiS, NiS2 (end member of MeS2 solution), Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, FeS2 (end member of MeS2 solution),Fe9S10, Fe7S8, Fe10S11, Fe11S12, FeCr2S4, CoS2 (end member of MeS2 solution), Co3S4, Co9S8, CuS (end member of Cove solution), Cu2S, CuFeS2, CuFe2S3, Cu3FeS4, Cu3FeS8, Cu4Fe5S8, Cu9Fe8S16,Cu9Fe9S16, Cu11Fe2S13, MnS (end member of MS-c solution), MnS2, solid S.

 

(2) The matte smelting system (S-Cu-Fe-Ni-Co-Pb-Zn-As)

 

This system has been evaluated and optimized [4006, 4007, 4008, 4009, 4010, 6019] mainly for matte/slag/metal/speiss equilibrium calculations involved in Cu-, Pb- and Zn-smelting and processing.

 

The principal phase in this group is the liquid matte [FTmisc-MATT].  It is designed for calculation of matte/slag/metal equilibria and is consistent with FToxid-SLAG, FTmisc-CuLQ and FTmisc-PbLQ. However, it has not been optimized to be consistent with any solid sulfide phases other than FTmisc-SPHA, FTmisc-WURT, FTmisc-Cu2S, and solid PbS, ZnS and FeS from the FT53 compound database.  Therefore, calculations of equilibria between liquid matte and any other solid sulfide phases will be only approximate. For calculation of equilibria between liquid and solid sulfide phases use FTmisc-MAT2 instead.  The liquid phase is modeled with the modified quasichemical model [4006, 4009] which takes into account short-range-ordering.  Solid solutions are modeled using sublattice models within the Compound Energy Formalism [1026].

 

FTmisc-MATT can be used only for mattes containing between approximately 30 and 60 mol % sulfur.  In most cases (even when the metal phase contains little Cu), matte-(liquid metal) equilibria are best calculated by selecting FTmisc-MATT and FTmisc-CuLQ.  If the metal phase is very rich in Pb, then FTmisc-PbLQ may be used instead of FTmisc-CuLQ.  However, in all cases if the matte phase contains so little Cu2S that the matte and liquid metal phases are completely miscible, then calculations with simultaneous selection of FTmisc-MATT and either FTmisc-CuLQ or FTmiscPbLQ will give erroneous results.

 

The following solutions and compounds form a thermodynamically self-consistent set of phases which are designed to be used together (and with FToxid-SLAG and the gas phase from the FACT53 database.)  Users are urged to read the descriptions of each of these phases under “Description of solutions.”

 

Liquid matte                  [FTmisc-MATT] – S-Cu-Fe-Ni-Co-Pb-Zn-As

Liquid copper or speiss [FTmisc-CuLQ] – Cu-Pb-Zn-As-Fe-Ni-Au-S-O

Fe-Cu                             [FTmisc-FeCu] – fcc solution

Sphalerite                       [FTmisc-SPHA] – Solid ZnS with FeS in solution

Wurtzite                          [FTmisc-WURT] – Solid ZnS with FeS in solution

Cu2S-PbS-ZnS                [FTmisc-Cu2S] – solid solution

Liquid Pb                        [FTmisc-PbLQ] – Liquid Pb with 12 alloying elements

 

 

(3) Dilute liquid alloys

 

 (i) Liquid Fe containing Ag,Al,B,Ba,C,Ca,Ce,Co,Cr,Cu,H,Hf,La,Mg,Mn,Mo,N,Nb,Nd,Ni,O,P,Pb,Pd,S,Si, Sn,Ta,Th,Ti,U,V,W,Zr  [FTmisc-FeLQ]

 

This phase has been updated in FactSage 6.0; it is no longer identical to the liquid iron phase in the FSstel database.  This phase is better suited for calculations involving iron and steelmaking processes, whereas the liquid iron phase in the FSstel database is better suited for calculations involving solidification of alloys.  This phase has been evaluated and optimized for iron-rich solutions only (and is not for calculations involving stainless steels, for example).

 

Takes into account the "M*O associate" model [ 4014] (as well as a similar model for sulfide associates) and so will give good calculations of deoxidation equilibria for strong deoxidants when used with FToxid-SLAG and solid solutions and stoichiometric phases from the FToxid databases.

 

(ii) Liquid Sn containing Al-Ca-Ce-Co-Cr-Cu-Fe-H-Mg-Mo-Na-Ni-O-P-S-Se-Si-Ti in dilute solution [FTmisc-SnLQ]

 

This is the result of an extensive optimization [4004] of all available thermodynamic and phase equilibrium data for Sn-rich solutions.  The unified interaction parameter model [1009] was used.

 

(iii) Liquid Pb containing Ag, As, Au, Bi, Cu, Fe, Na, O, S, Sb, Sn, Zn [FTmisc-PbLQ]

 

Valid only for Pb concentrations above 80 mol %.

 

 

 (4) The Hg-Cd-Zn-Te system

 

This system has been evaluated and optimized at all compositions.  The following solutions form a thermodynamically self-consistent set of phases within this optimization:

 

Liquid solution [FTmisc-HCZT] - Hg-Cd-Zn-Te liquid alloy

Cd-Zn               [FTmisc-CdZn]  -  solid solution

Telluride           [FTmisc-TeHg] -  HgTe-CdTe-ZnTe stoichiometric solid solution

Telluride           [FTmisc-TeCZ] – (Cd,Zn)Te1+-x non-stoichiometric solid solution

     (Use either FTmisc-TeHg or FTmisc-TeCZ, but not both.  See “Description of    

       solutions” for more details.)

 

The liquid phase was modeled with an associate solution model within the Compound Energy Formalism [1026].

 

 

(5) Miscellaneous solutions

 

(i) 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.  These evaluations were developed primarily for calculations involving purification of certain metals by, for example, zone refining.  See detailed descriptions of phases under “Description of solutions.”

 

(ii) The solution FTmisc-FeS for liquid FeS with Fe-FeO-MgS-MnS-TiS-Na2S in dilute solution.  This evaluation is of low overall accuracy.  See detailed description under “Description of solutions.”

 

 

(6) Non-ideal aqueous solution of 96 solutes with Pitzer parameters [FTmisc-PITZ].

 

See detailed description under “Description of solutions.”