FactSage FTmisc miscellaneous database

Partial list of systems and phases

The following tables summarize the contents of the sections of the FactSage FTmisc database which pertain to the S-Fe-Ni-Co-Cr and Hg-Cd-Zn-Te systems in terms of the systems and phases included. The listings assist in phase selection for particular calculations by providing:

- A LIST OF SOME binary, QUASIBINARY AND SYSTEMS WHICH HAVE BEEN ASSESSED

- A LIST OF ALL ASSESSED phases IN EACH OF THE SYSTEMS

- ASSiSTANCE WITH PHASE SELECTION

Phase diagrams have been calculated for the binary and pseudobinary systems using the assessed parameters contained in the database. The diagram for a particular system can be viewed by clicking on the system as listed in the tables 2 below. The diagrams contain the names of the stable phases in each system.

The phases listed for the binary and higher-order systems may be solution phases or stoichiometric compound phases (ST). These must be selected from the FTmisc compound database unless otherwise indicated. When there are two stable allotropes, these are indicated as (ST) and (ST2).

(I-option) – the phase displays a miscibility gap; selection with the I-option is required.

Table 1: The S-Fe-Ni-Co-Cr System

This system has been recently evaluated and optimized with high precision for all phases, temperatures and compositions [4012, 4013, 4015]. 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.

Binary systems:

Co-S

Liquid_Sulfide Pyrrhotite fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2)

Cr-S

Liquid_Sulfide (I-option) Pyrrhotite bcc_Fe-Ni-Co-Cr-S

S (ST) S(ST2) Cr2S3 (ST)

Note: Gas phase suppressed in calculated diagram. At higher sulfur contents and high temperatures, P> 1.0 bar. Use gas phase from FT53 or ELEM compound database.

Fe-S (P = 1.0 bar)

Liquid_Sulfide (I-option) Pyrrhotite (Fe,Ni)S2 Fe9S10 bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2)

FeS (ST) Fe7S8 (ST) Fe10S11 (ST) Fe11S12 (ST)

(GAS from FT53 or ELEM compound database)

Ni-S

Liquid_Sulfide (I-option) Beta_Ni2S Pyrrhotite (Fe,Ni)S2 fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) NiS (ST) Ni3S2 (ST) Ni3S4 (ST) Ni7S6 (ST) Ni9S8 (ST)

Note: Gas phase suppressed in calculated diagram. At higher sulfur contents and high temperatures, P> 1.0 bar. Use gas phase from FT53 or ELEM compound database.

Pseudobinary systems:

CrS-FeS with excess metal (in calculated diagram, components were chosen as

Cr1.001S-Fe1.001S)

Liquid_Sulfide (I-option) Pyrrhotite (I-option) FeCr2S4 bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S

Fe0.5Ni0.5-S

Liquid_Sulfide (I-option) Beta_Ni2S Pyrrhotite (I-option) (Fe,Ni)S2 (I-option) Pentlandite Fe9S10 bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) FeS(ST) Fe7S8 (ST) Fe10S11 (ST) Fe11S12 (ST) NiS (ST) Ni3S2 (ST)

Ni3S4 (ST) Ni7S6 (ST) Ni9S8 (ST)

FeS-Ni3S2

Liquid_Sulfide (I-option) Beta_Ni2S Pyrrhotite (I-option) Pentlandite fcc_Fe-Ni-Co-Cr-S Ni3S2 (ST)

FeS2-NiS2 with excess sulfur (in calculated diagram, components were chosen as

FeS2.001-NiS2.001)

Liquid_Sulfide (I-option) Pyrrhotite (I-option) (Fe,Ni)S2 (I-option)

Ternary systems:

Co-Cr-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) bcc_Fe-Ni-Co-Cr-S

fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) Cr2S3 (ST)

Co-Fe-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) (Fe,Ni)S2 (I-option)

bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) FeS (ST)

Fe7S8 (ST) Fe9S10 Fe10S11 (ST) Fe11S12 (ST)

Co-Ni-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) Beta_Ni2S (Fe,Ni)S2 (I-option)

fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) NiS (ST) Ni3S2 (ST) Ni3S4 (ST) Ni7S6 (ST) Ni9S8 (ST)

Cr-Fe-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) FeCr2S4 (Fe,Ni)S2 (I-option) bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) FeS (ST) Cr2S3 (ST) Fe7S8 (ST) Fe9S10 Fe10S11 (ST) Fe11S12 (ST)

Cr-Ni-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) Beta_Ni2S (Fe,Ni)S2 (I-option)

bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) NiS (ST) Ni3S2 (ST) Ni3S4 (ST) Ni7S6 (ST) Ni9S8 (ST) Cr2S3 (ST)

Fe-Ni-S

Liquid_Sulfide (I-option) Pyrrhotite (I-option) Beta_Ni2S (Fe,Ni)S2 (I-option)

bcc_Fe-Ni-Co-Cr-S fcc_Fe-Ni-Co-Cr-S S (ST) S (ST2) NiS (ST)

Ni3S2 (ST) Ni3S4 (ST) Ni7S6 (ST) Ni9S8 (ST) FeS (ST)

Fe7S8 (ST) Fe9S10 Fe10S11 (ST) Fe11S12 (ST)

Table 2: The Hg-Cd-Zn-Te System

This system has been evaluated and optimized at all compositions.

The stoichiometric (ST) solid phases Cd, Te and Zn should be selected from either the FT53 or the ELEM compound database. Select other stoichiometric phases from the FTmisc compound database.

Binary systems: