SOLUTIONS IN FTmisc
[FTmisc-PbLQ] Pb-liq
LIQUID Pb ALLOY
Liquid Pb with Ag, As, Au, Bi, Cu, Fe, Na, O, S, Sb, Sn, Zn in dilute solution
Composition limited to > 80 mol % Pb. Temperature range 300 to 1200oC.
Consistent FToxid-SLAG and with FTmisc-CuLQ when FTmisc-CuLQ is used as a speiss (i.e. As-rich) phase.
Consistent with FTmisc-MATT as long as the matte contains enough Cu2S that the matte and liquid metal phases are not completely miscible.
FTmisc-CuLQ may be used as an alternative to FTmisc-PbLQ for most calculations.
Do not select simultaneously with any other liquid metal solution (except with FTmisc-CuLQ when used as a speiss.)
References: 4016
[FTmisc-SnLQ] Sn-liq
LIQUID Sn ALLOY
Liquid Sn with Al-Ca-Ce-Co-Cr-Cu-Fe-H-Mg-Mo-Na-Ni-O-P-S-Se-Si-Ti in dilute solution
Do not select simultaneously with any other liquid metal solution.
References: 4004
[FTmisc-FeLQ] Fe-liq
LIQUID Fe ALLOY
Liquid Fe containing 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
Major update of FACT-FeLQ.
Identical to liquid phase in the FSstel database.
Now takes into account the "M*O associate" model (ref. 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.
The following solutes were in FACT-FeLQ, but are not in FTmisc-FeLQ. For calculations involving these solutes, use FACT-FeLQ: Ag, Cu, H, Hf, La, Nd, Pd, Sn, Ta, Th, U.
Do not select simultaneously with any other liquid metallic solution.
References: 4014
[FTmisc-CuLQ] Cu-liq_or_speiss
LIQUID ALLOY
Liquid alloy Cu-Pb-Zn-As-Fe-Ni-Au-S-O
Valid for <50 mol% As, <15% S, <10 % O
May also be used as a speiss phase even in the absence of Cu
FTmisc-CuLQ is designed for calculation of matte/slag/metal equilibria and is consistent with FToxid-SLAG and FTmisc-FeCu.
It is consistent with FTmisc-MATT as long as the matte contains enough Cu2S that the matte and liquid metal phases are not completely miscible.
FTmisc-CuLQ has not been optimized to be consistent with any solid metallic phases other than FTmisc-FeCu. It may also be used as a speiss phase in which case it is consistent with FTmisc-PbLQ.
Interactions of oxygen are modeled only for Cu-O and Pb-O interactions. With Au, only the Cu-Au binary has been evaluated.
Do not select FTmisc-CuLQ simultaneously with metallic solutions from databases other than FTmisc.
Do not select simultaneously with any other liquid metal phase (except FTmisc-PbLQ when FTmisc-CuLQ is used as a speiss phase).
For calculation of equilibria between liquid copper and solid metallic alloys, the database FScopp will give better results and a much larger range of solutes. However, for calculating matte/slag/metal equilibria, you should use FTmisc-CuLQ.
References: 4006, 4007, 4008, 4009, 4010, 6019
[FTmisc-ZnLQ] Zn-liq
LIQUID ALLOY
Zn-Cd-Na; dilute O
Valid only when rich in Zn, particularly when oxygen is present.
Not optimized to be consistent with solid metallic solutions except FTmisc-CdZn.
Do not select simultaneously with any other liquid metallic solution or with solutions from databases other than FTmisc.
[FTmisc-CdLQ] Cd-liq
LIQUID ALLOY
Cd-Zn-Na-Pb; dilute Tl-Ga-O
Valid only when rich in Cd if Tl, Ga or O are present.
Not optimized to be consistent with solid metallic solutions except FTmisc-CdZn.
Do not select simultaneously with any other liquid metallic solution or with solutions from databases other than FTmisc.
[FTmisc-TeLQ] Te-liq
LIQUID ALLOY
Te-Se; dilute Pb-Na-O
Valid only when rich in Te if Pb, Na or O are present.
Not optimized to be consistent with solid metallic solutions except FTmisc-SeTe.
Do not select simultaneously with any other liquid metallic solution or with solutions from databases other than FTmisc.
[FTmisc-SbLQ] Sb-liq
LIQUID ALLOY
Sb-Pb; dilute As-O
Valid only when rich in Sb if As or O are present.
Not optimized to be consistent with solid metallic solutions except FTmisc-SbPb and Ftmisc-PbSb.
Do not select simultaneously with any other liquid metallic solution or with solutions from databases other than FTmisc.
[FTmisc-SeLQ] Se-liq
LIQUID ALLOY
Se-As-Se2Cl2-AsCl3-Te; dilute O-Li-Na-K
Valid only when rich in Se if O, Li, Na or K are present.
Not optimized to be consistent with solid metallic solutions except FTmisc-SeTe.
Do not select simultaneously with any other liquid metallic solution or with solutions from databases other than FTmisc.
References: 4009, 6038
[FTmisc-CdZn] Solid_Cd-Zn
SOLID Cd-Zn SOLUTION
Cd-Zn solid solution
Primarily intended for use with FTmisc-HCZT and either FTmisc-TeHg or FTmisc-TeCZ for calculating phase equilibria in the Hg-Cd-Zn-Te system.
Also consistent with FTmisc-CdLQ and FTmisc-ZnLQ.
Large miscibility gap. Use I option.
Do not select simultaneously with a metallic solution from any database other than FTmisc.
[FTmisc-SeTe] Solid_Se-Te
SOLID Se-Te SOLUTION
Solid Se-Te solution
Do not select simultaneously with a metallic solution from any database other than FTmisc. Designed to be consistent with FTmisc-SeLQ and FTmisc-TeLQ.
[FTmisc-SbPb] Sb-solid
SOLID Sb-Pb SOLUTION
Solid Sb-Pb rhombohedral solution. Valid only when dilute in Pb
Do not select simultaneously with a metallic solution from any database other than FTmisc.
[FTmisc-PbSb] Pb-solid
SOLID Pb-Sb SOLUTION
Solid Pb-Sb fcc solution. Valid only when dilute in Sb
Do not select simultaneously with a metallic solution from any database other than FTmisc.
[FTmisc-HCZT] Liq_Hg-Cd-Zn-Te
LIQUID Hg-Cd-Zn-Te SOLUTION
Liquid Hg-Cd-Zn-Te alloy
Primarily intended for use with FTmisc-CdZn and either FTmisc-TeHg or FTmisc-TeCZ for calculating phase equilibria in the Hg-Cd-Zn-Te system.
Possible small miscibility gap near 30 mol % Te, 70 mol % Zn. Use I option.
Do not select simultaneously with any other liquid metallic solution or with any metallic solution from any database other than FTmisc.
[FTmisc-TeHg] Telluride
SOLID TELLURIDE SOLUTION
Solid solution HgTe-CdTe-ZnTe
Primarily intended for use with FTmisc-HCZT and FTmisc-CdZn for calculating phase equilibria in the Hg-Cd-Zn-Te system.
FTmisc-TeHg assumes stoichiometric tellurides, that is: (Hg,Cd,Zn)1Te1.
The very small non-stoichiometry is taken into account in FTmisc-TeCZ, but Hg is not a component of FTmisc-TeCZ and so the calculated Hg content will always be zero if you use FTmisc-TeCZ.
Select either FTmisc-TeHg or FTmisc-TeCZ, but never select both simultaneously.
[FTmisc-TeCZ] Telluride
SOLID TELLURIDE SOLUTION
Solid non-stoichiometric solution (Cd,Zn)Te(1+-x)
Primarily intended for use with FTmisc-HCZT and FTmisc-CdZn for calculating phase equilibria in the Hg-Cd-Zn-Te system.
The very small non-stoichiometry is taken into account in FTmisc-TeCZ, but Hg is not a component of FTmisc-TeCZ and so the calculated Hg content will always be zero if you use FTmisc-TeCZ.
FTmisc-TeHg includes HgTe as a component, but assumes stoichiometric tellurides, that is: (Hg,Cd,Zn)1Te1.
Select either FTmisc-TeHg or FTmisc-TeCZ, but never select both simultaneously.
[FTmisc-MgSS] Mg-hcp(+Al)
SOLID Mg SOLUTION
Mg-Al hcp solution dilute in Al.
FTmisc-MgSS, -FCC_, -AlMg, -LMLQ and -BCC_ have been evaluated/optimized to be consistent with each other and with the compounds in the FTmisc compound database for calculations involving solid and liquid light-metal (Al- and Mg-based) alloy phases.
Do not select any of these solutions simultaneously with a metallic solution from any database other than FTmisc.
If you have the FSlite database, then use it instead, because it contains many more solutes and is the result of a more recent evaluation.
Similarly, the metallic solutions in the FThall database are the result of more recent evaluations and should be given precedence. However, certain solutes are not considered in the FThall metallic solutions, and if these elements are present in appreciable amounts you should use the solutions from FTmisc. However, these solutions in FTmisc may not be completely consistent with the cryolite solution in FThall.
References: 4003
[FTmisc-FCC_] FCC_lite_metal
SOLID ALLOY SOLUTION
Al-Mg-Na-Sr-Si fcc solid solution
FTmisc-MgSS, -FCC_, -AlMg, -LMLQ and -BCC_ have been evaluated/optimized to be consistent with each other and with the compounds in the FTmisc compound database for calculations involving solid and liquid light-metal (Al- and Mg-based) alloy phases.
Do not select any of these solutions simultaneously with a metallic solution from any database other than FTmisc.
If you have the FSlite database, then use it instead, because it contains many more solutes and is the result of a more recent evaluation.
Similarly, the metallic solutions in the FThall database are the result of more recent evaluations and should be given precedence. However, certain solutes are not considered in the FThall metallic solutions, and if these elements are present in appreciable amounts you should use the solutions from FTmisc. However, these solutions in FTmisc may not be completely consistent with the cryolite solution in FThall.
References: 4003
[FTmisc-AlMg] Gamma_Al12Mg17
SOLID ALLOY SOLUTION
Gamma Al(12+-x)Mg(17+-y) defect solid solution - Laves phase
FTmisc-MgSS, -FCC_, -AlMg, -LMLQ and -BCC_ have been evaluated/optimized to be consistent with each other and with the compounds in the FTmisc compound database for calculations involving solid and liquid light-metal (Al- and Mg-based) alloy phases.
Do not select any of these solutions simultaneously with a metallic solution from any database other than FTmisc.
If you have the FSlite database, then use it instead, because it contains many more solutes and is the result of a more recent evaluation.
Similarly, the metallic solutions in the FThall database are the result of more recent evaluations and should be given precedence. However, certain solutes are not considered in the FThall metallic solutions, and if these elements are present in appreciable amounts you should use the solutions from FTmisc. However, these solutions in FTmisc may not be completely consistent with the cryolite solution in FThall.
References: 4003
[FTmisc-LMLQ] Lite-Liq
LIQUID LIGHT METAL ALLOY SOLUTION
Liquid alloy Al-Mg-Sr-Ca-Mn-Na-K-Be-Si; dilute C-O-Cl-F-Fe
Primarily for calculations involving alloys rich in Al or Mg.
The activity coefficients of Ca and O in dilute solution in Al are only estimated. Hence, calculated solubilities of Ca and O in liquid Al may be quite inaccurate.
Do not select simultaneously with any other liquid metallic solution.
FTmisc-MgSS, -FCC_, -AlMg, -LMLQ and -BCC_ have been evaluated/optimized to be consistent with each other and with the compounds in the FTmisc compound database for calculations involving solid and liquid light-metal (Al- and Mg-based) alloy phases.
Do not select any of these solutions simultaneously with a metallic solution from any database other than FTmisc.
If you have the FSlite database, then use it instead, because it contains many more solutes and is the result of a more recent evaluation.
Similarly, the metallic solutions in the FThall database are the result of more recent evaluations and should be given precedence. However, certain solutes are not considered in the FThall metallic solutions, and if these elements are present in appreciable amounts you should use the solutions from FTmisc. However, these solutions in FTmisc may not be completely consistent with the cryolite solution in FThall.
References: 4003
[FTmisc-BCC_] BCC_lite_metal
SOLID ALLOY SOLUTION
Ca-Na-Sr-K bcc solid solution
Possible miscibility gap when Na and Sr are present. Use I option.
FTmisc-MgSS, -FCC_, -AlMg, -LMLQ and -BCC_ have been evaluated/optimized to be consistent with each other and with the compounds in the FTmisc compound database for calculations involving solid and liquid light-metal (Al- and Mg-based) alloy phases.
Do not select any of these solutions simultaneously with a metallic solution from any database other than FTmisc.
If you have the FSlite database, then use it instead, because it contains many more solutes and is the result of a more recent evaluation.
Similarly, the metallic solutions in the FThall database are the result of more recent evaluations and should be given precedence. However, certain solutes are not considered in the FThall metallic solutions, and if these elements are present in appreciable amounts you should use the solutions from FTmisc. However, these solutions in FTmisc may not be completely consistent with the cryolite solution in FThall.
[FTmisc-FeCu] fcc_Fe-Cu
SOLID ALLOY
Solid binary fcc solution Fe-Cu with < 20% Cu.
Use only for calculating equilibria with FTmisc-MATT and FTmisc-CuLQ
Do not select simultaneously with any metallic phase from any database other than FTmisc.
References: 4008
[FTmisc-MATT] Matte
LIQUID SULFIDE SOLUTION
Liquid solution: S-Cu-Fe-Ni-Co-Pb-Zn-As
(all other elements will be calculated to be insoluble)
Valid for 30-60 mol% S
<10 mol % As
500 – 1600o C
Possible miscibility gap. Use I option.
Do not select FTmisc-MATT simultaneously with FTmisc-MAT2 or with any liquid metal phase from any database other than FTmisc-CuLQ or FTmisc-PbLQ.
FTmisc-MATT 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.
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.
If Cu, Pb, Zn or As are present in appreciable amounts, then you must use FTmisc-MATT because these elements are not included in FTmisc-MAT2. Otherwise, use FTmisc-MAT2 which is a more recent evaluation.
References: 4006, 4007, 4008, 4010, 6019
[FTmisc-SPHA] Sphalerite
SOLID SPHALERITE SOLUTION
ZnS-FeS (dilute in FeS) solid solution
Low temperature modification
Optimized principally to calculate equilibria with FTmisc-MATT.
Do not use to calculate equilibria with FTmisc-MAT2.
References: 4010
[FTmisc-WURT] Wurtzite
SOLID WURTZITE SOLUTION
ZnS-FeS (dilute in FeS) solid solution
High temperature modification
Valid only when rich in ZnS.
Optimized principally to calculate equilibria with FTmisc-MATT.
Do not use to calculate equilibria with FTmisc-MAT2.
References: 4010
[FTmisc-Cu2S] Cu2S-s.s.
SOLID Cu2S SOLUTION
Cu2S-PbS-ZnS (rich in Cu2S) solid solution
High temperature modification
Valid only when rich in Cu2S.
Optimized principally to calculate equilibria with FTmisc-MATT.
Do not use to calculate equilibria with FTmisc-MAT2.
References: 4007, 4010
[FTmisc-FeS_] FeS-liq
LIQUID FeS SOLUTION
Liquid FeS with Fe-FeO-MgS-MnS-TiS-Na2S in dilute solution.
Valid only when rich in FeS.
FTmisc-FeS_ is designed only for certain specialized applications. For most applications such as smelting or hot corrosion, use FTmisc-MATT or FTmisc-MAT2.
The overall accuracy of FTmisc-FeS is relatively low.
Do not select simultaneously with FTmisc-MATT or FTmisc-MAT2 or with any liquid metal solution.
[FTmisc-MAT2] Liquid_Sulfide
LIQUID SULFIDE SOLUTION
Molten sulfide S-Fe-Ni-Cr-Co
at all compositions from pure metal to pure sulfur.
All other elements will be calculated as insoluble.
If Cu, Pb, Zn or As are present in appreciable amounts, use FTmisc-MATT.
Possible miscibility gaps. Use I option.
Do not select simultaneously with FTmisc-MATT, FTmisc-FeS_ or any liquid metal solution.
FTmisc-MAT2 is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-Pyrr, -MS2_, -Pent, -M2S_, -Fe9S, -FCrS, -fccS, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS (low T), Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS (troilite), Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-M2S_] Beta_Ni2S
BETA NICKEL SULFIDE SOLID SOLUTION
Non-stoichiometric (Ni,Fe)2S(1+-x) beta nickel sulfide solid solution (high-temperature heazlewoodite).
FTmisc-M2S_ is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -Pent, -MS2_, -Fe9S, -FCrS, -fccS, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-Pyrr] Pyrrhotite
SOLID PYRRHOTITE SULFIDE SOLUTION
(Fe,Ni,Cr,Co)S(1+-x) non-stoichiometric phrrhotite solid solution.
Note that solid FeS (troilite) and NiS (low temperature NiS) in the FTmisc compound database are NOT the end member components of the pyrrhotite solution, but are separate stoichiometric phases with different crystal structures.
Miscibility gap. Use I option.
FTmisc-Pyrr is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, -MS2_, -Pent, -M2S_, -Fe9S, -FCrS, -fccS, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-MS2_] (Fe,Ni)S2
SOLID FeS2-NiS2 SOLUTION
Solid solution between stoichiometric FeS2 (pyrite) and stoichiometric NiS2 (vaesite)
Possible miscibility gap. Use I option.
FTmisc-MS2_ is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -Pent, -M2S_, -Fe9S, -FCrS, -fccS, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-Pent] Pentlandite
(Fe,Ni)9S8 PENTLANDITE SOLID SOLUTION
Solid solution of Fe9S8 and Ni9S8 with the pentlandite structure
Note that the stability range of this solution does not extend to pure Ni9S8. The stoichiometric compound Ni9S8 found in the FTmisc compound database is not the end member component of the pentlandite solution, but is a separate stoichiometric phase with a different crystal structure.
FTmisc-Pent is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -MS2_, -M2S_, -Fe9S, -FCrS, -fccS, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-Fe9S] Fe9S10
SOLID Fe9S10
This "solution" is the stoichiometric solid compound Fe9S10.
References: 4015
[FTmisc-FCrS] FeCr2S4
SOLID FeCr2S4
This "solution" is the stoichiometric thiospinel phase FeCr2S4.
[FTmisc-FCCS] fcc_Fe-Ni-Co-Cr-S
FCC ALLOY CONTAINING SULFUR
Fe-Ni-Co-Cr-S fcc solution taken from the SGTE database with a new optimization to reproduce the observed solubility of sulfur in fcc Fe.
Do not select simultaneously with any other fcc alloy phase from any database.
FTmisc-fccS is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -Pent, -M2S_, -Fe9S, -FCrS, -MS2_, -bccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-BCCS] bcc_Fe-Ni-Co-Cr-S
BCC ALLOY CONTAINING SULFUR
Fe-Ni-Co-Cr-S bcc solution taken from the SGTE database with a new optimization to reproduce the observed solubility of sulfur in bcc Fe.
Do not select simultaneously with any other bcc alloy phase from any database.
FTmisc-bccS is part of a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -Pent, -M2S_, -Fe9S, -FCrS, -MS2_, -fccS
and -hcpS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-HCPS] hcp_Fe-Ni-Co-Cr
HCP ALLOY
Fe-Ni-Co-Cr hcp solution taken from the SGTE database.
Do not select simultaneously with any other hcp alloy phase from any database.
FTmisc-fccS is consistent with a recent (2003) optimization of the S-Fe-Ni-Cr-Co system and is consistent with FTmisc-MAT2, Pyrr, -Pent, -M2S_, -Fe9S, -FCrS, -MS2_, -bccS
and -fccS as well as with the stoichiometric sulfides (Cr2S3, NiS, Ni3S2, Ni3S4, Ni7S6, Ni9S8, FeS, Fe7S8, Fe10S11, Fe11S12) and solid S found in the FTmisc compound database. This optimization is particularly useful for calculating metal/liquid sulfide/solid sulfide/gas equilibria, for example during hot corrosion. The Fe-Ni-S ternary system has been very accurately modeled over the entire composition range. The Cr-S and Co-S binary systems and the Fe-Cr-S ternary systems have been well modeled over their entire composition ranges. Other ternary systems have been approximated using the models.
References: 4012, 4013, 4015
[FTmisc-PITZ] Pitzer
NON-IDEAL AQUEOUS SOLUTION WITH PITZER PARAMETERS
Non-ideal aqueous solution with Pitzer parameters for 96 solutes.
Do not select FTmisc-PITZ simultaneously with any solution from the FThelg database, with any aqueous species taken from the compound databases, or with any data from the OLI databases.
If you have access to the OLI databases, they should be used in preference to FTmisc-PITZ.
FTmisc-PITZ contains Pitzer parameters taken from a survey of the literature until 1996 for 49 cations and 36 anions in H2O. In addition, the solution contains 2 anions and 8 neutral species for which no Pitzer parameters were found, but which are important for calculations of homogeneous equilibria. Go values for ions were taken from the FACT compound database. FTmisc-PITZ contains 650 single-salt parameters and 64 interaction parameters. For ion combinations for which interaction parameters are lacking, calculations will be less accurate. A complete list of all interaction parameters in FTmisc-PITZ is given in the following tables.
For the components Na, K, Mg, Ca, H, SO4, OH, HCO3, SO4, Pitzer parameters (single-salt parameters and interaction parameters) were taken from Harvie et al
References:
who did extensive optimizations to test their validity versus several solubility phase diagrams. (See these references also for a summary of the Pitzer equations). Data for some pure solid salts and ions in the FACT compound database were adjusted slightly to be consistent with this database. If only these components are present, then calculations will be more accurate. Pitzer parameters for other components were taken mainly from isopiestic measurements. That is, they have not been optimized to be necessarily consistent with solubility limits of solid salts.
All parameters in FTmisc-PITZ are strictly valid only at 25oC. The parameters have effectively zero temperature dependence. Calculations at temperatures
other than 25oC are done at the user's risk.
The FThelg database, on the other hand, incorporates the Helgeson equation of state for temperatures up to 350oC for 1440 solutes and employs the extended Debye-Hückel (Davies) equation of state to estimate non-ideal interactions. It is also consistent with the FThelg pure solid compound database. When performing calculations involving an aqueous phase, you should first perform the calculations using the FThelg database, selecting all aqueous species. IF you then find that ALL major species calculated at equilibrium are also in FTmisc-PITZ, and IF the temperature is close to 25oC, you can repeat the calculation with FTmisc-PITZ for possibly more precise results at high solute concentrations.
Aqueous systems whose Phase Diagrams were
Tested by Harvie et al.
References:
K,Na//Cl Na//Cl,SO4 Na,Mg//Cl;SO
Na,Mg//Cl Mg//Cl,S K,Na//CO3,HCO3
Na,Ca//Cl K//Cl,SO4 Na,Ca//OH,Cl
K,Mg//Cl Ca//Cl,SO4 K,Ca//OH,Cl
K,Ca//Cl Na//Cl,OH
Mg,Ca//Cl K//Cl,OH
H,Ca//Cl Na//OH,SO4
H,Na//Cl K//OH,SO4
H,K//Cl Na//Cl,HCO3
H,Mg//Cl Na//HCO3,CO3
K,Na//SO4 Na//SO4,CO3
Na,Mg//SO4 Na//HCO3,SO4
Na,Ca//SO4 Na//CO3,Cl
K,Mg//SO4 Na//CO3,OH
K,Ca//SO4 K//SO4,CO3
Mg,Ca//SO4 K//HCO3,CO3
H,K//SO4 Ca//OH,Cl
H,Ca//SO4 K//Cl,HCO3
H,Na//SO4 K//OH,CO3
H,Mg//SO4 K//CO3,Cl
Na,K//HCO3 Mg//Cl,OH
Na,K//CO3 Mg//CO3,SO4
K,Ca//OH Mg//CO3,Cl
Ca,Na//OH Ca//OH,SO4
CaSO4 in HCl Na//CO3,OH,Cl
CaSO4 in NaCl Na//CO3,OH,SO
Ca(OH)2 in KCl Na//CO3,Cl,HC4
Ca(OH)2 in NaCl Na//CO3,SO4,HO3
Na//CO3,Cl,SO4,CO3
Pitzer Interaction Parameters Given by Harvie et al
References:
Cation-cation Anion-Anion
Na,K Cl,SO4
Na,K,Cl Cl,SO4,Na
Na,K,SO4 Cl,SO4,Mg
Na,K,HCO3 Cl,SO4,Ca
Na,K,CO3 Cl,OH
Na,Mg Cl,OH,Na
Na,Mg,Cl Cl,OH,K
Na,Mg,SO4 Cl,OH,Ca
Na,Ca Cl,HCO3
Na,Ca,Cl Cl,HCO3,Na
Na,Ca,SO4 Cl,HCO3,Mg
Na,H Cl,CO3
Na,H,Cl Cl,CO3,Na
Na,H,SO4 Cl,CO3,K
K,Mg Cl,HSO4
K,Mg,Cl Cl,HSO4,Na
K,Mg,SO4 OH,SO4
K,Ca OH,SO4,Na
K,Ca,Cl OH,SO4,K
K,H HCO3,SO4
K,H,Cl HCO3,SO4Na
K,H,SO4 SO4,CO3
Mg,Ca SO4,CO3,Na
Mg,Ca,Cl SO4,CO3,K
Mg,Ca,SO4 SO4,HSO4
Mg,H SO4,HSO4,Na
Mg,H,Cl SO4,HSO4,K
Mg,H,HSO4 SO4,HSO4,Mg
Ca,H OH,CO3
Ca,H,Cl OH,CO3,Na
OH,CO3,K
HCO3,CO3
HCO3,CO3,Na
HCO3,CO3,K
Other Pitzer Interaction Parameters
Cation-cation Three ions
H,Li H,Li,ClO4
H,Na H,Na,Cl
H,K H,Na,Br
H,Cs H,Na,ClO4
H,NH4 H,K,Cl
Li,Na H,K,Br
Li,K H,Cs,Cl
Li,Cs Li,Na,Cl
Na,K Li,Na,NO3
Na,Cs Li,Na,ClO4
H,Sr Li,Na,acetate
H,Ba Li,K,Cl
Li,Ba Li,Cs,Cl
Na,Ba Na,K,Cl
Na,Co Na,K,NO3
K,Ca Na,K,SO4
K,Ba Na,Cs,Cl
Cs,Ba K,Cs,Cl
Mg,Ca H,Sr,Cl
Ca,Co H,Ba,Cl
Anion-anion Li,Ba,Cl
Cl,OH Cl,OH,K
Br,OH Br,OH,Na
Cl,SO4 Br,OH,K
Cl,NO3 Cl, SO4,K
Cl,H2PO4 Cl,SO4,Na
Cl,SO4,Mg
Cl,SO4,Cu
Cl,NO3,Li
Cl,NO3,Na
Cl,NO3,K
Cl,NO3,Ca
Na,Mn,Cl
Na,Co,Cl
Na, Cu, Cl
K,Ca,Cl
Ca,Co,Cl
Cl,OH,Na