Calphad, Vol. 26, No. 2, pp.

189-228, 2002
Pergamon 0 2002 Published by Elsevier Science Ltd
0364-5916/02/$ - see front matter

PII: SO364-5916(02)00035-4

FactSage Thermochemical Software and Databases

C.W. Bale*, P. Chartrand*, S.A. Degterov*, G. Eriksson**, K. Hack**,

R. Ben Mahfoud*, J. Melanqon*, A.D. Pelton* and S. Petersen**

*CRCT - Center for Research in Computational Thermochemistry

ficole Polytechnique (UniversitC de Montrtal), Box 6079, Station Downtown,
Mont&al, Qukbec, CANADA H3C 3A7
http://www.crct.polymtl.ca

**GTT-Technologies, Kaiserstrasse 100,

52134 Herzogemath, GERMANY
http://gttserv.lth.rwth-aachende

(Received February 14,2002)

Abstract This paper presents a summary of the FactSage thermochemical software and databases. FactSage
was introduced in 2001 and is the fusion of the FACT-Win/F*A*C*T and ChemSage/SOLGASMIX
thermochemical packages that were founded over 25 years ago. The FactSage package runs on a PC operating
under Microsoft Window? and consists of a series of information, database, calculation and manipulation
modules that enable one to access and manipulate pure substances and solution databases. With the various
modules one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures
of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists,
geochemists, ceramists, electrochemists, environmentalists, etc. In this article emphasis is placed on the
calculation and manipulation of phase diagrams. However the reputation of FactSage has been established
mainly in the field of complex chemical equilibria and process simulation where the software has unique
capabilities. Some of these capabilities are also shown in this paper. 0 2002 Published by Elsevier Science Ltd.

Introduction

FactSage is the fusion of two well-known software packages in the field of computational
thermochemistry: FACT-Win (formerly F*A*C*T) and ChemSage (formerly SOLGASMIX).

F*A*C*T - Facility for the Analysis of Chemical Thermodynamics - started in,1976 as a joint research
project between two universities, McGill University (W.T. Thompson) and the Ecole Polytechnique de
Mont&al (C.W. Bale and A.D. Pelton). The initial programs [77Pel] were written in FORTRAN on punched
cards and performed chemical thermodynamic calculations involving pure substances and ideal gases. In 1979
F*A*C*T On-Line was offered as an interactive program through the McGill University MUSIC system
(accessed via Datapac and Telenet telephone links) where it was mainly used as a teaching tool [79Tho, 8OTho].
Solution programs and databases were added together with the POTCOMP and TERNFIG algorithms for
optimizing, calculating and plotting binary and ternary phase diagrams [80Lin], [82Bal]. In the 1990’s the
system evolved into the PC-based program FACT-DOS [96Bal] that offered unlimited access to the so&are

189
190 C.W. BALE et al.

and databases. FACT-Web (1996) provided interactive demonstration modules through the Internet at the
CRCT [02Crc]. The Windows@ version FACT-Win was released in 1999 and offered a fully integrated
thermochemical database system that coupled proven software with self-consistent critically assessed
thermodynamic data. By this time F*A*C*T had expanded well beyond chemical metallurgy and was being
employed in other fields of chemical thermodynamics by pyrometallurgists, hydrometallurgists, chemical
engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists,
etc. Since 1979 F*A*C*T has incorporated the Gibbs Energy minimizer, SOLGASMIX.

SOLGASMIX was developed by G. Eriksson. In the early versions [75Eri] it was possible to calculate
equilibria in multi-component non-ideal solution phase systems. At that time the user had to be both a
thermochemist and a programmer since the first code only provided the necessary subroutines for the inclusion
of non-ideal Gibbs energy models. Co-operation between G. Eriksson and K. Hack that started in the eighties
saw the first editions of an interactive program (SOLGASALLOY, 1984) with integrated non-ideal Gibbs
energy models (polynomials for substitutional metallic solutions). In time more models were added, for
example the Gaye-Kapoor-Frohberg cell formalism for non-ideal liquid oxides and the models developed by the
F*A*C*T group. Further enhancements included the addition of modules for the calculation of
thermodynamic properties of phases and a reactor module that permits the calculation of co- and counterflow
reactors (SAGE, 1988). The combination of these calculational capabilities and access to the full databases of
SGTE (in co-operation with the MTDS group of NPL, Teddington) led to ChemSage [90Eri], an Integrated
Thermodynamic Databank System, initially running under DOS. The programs were continually improved,
e.g. by the development of a thermodynamic assessment module by the addition of an optimization routine
[95Eri] and a graphical post-processor, and finally by the development of a module for two-dimensional phase
mapping, i.e. the calculation of generalized phase diagrams (1999). ChemSage has found worldwide use in
several hundred installations in universities, governmental and non-governmental research laboratories and in
industry, where it has been successfully employed to analyze, understand and improve metallurgical processes,
materials problems, environmental conditions, etc.

In April 2001, F*A*C*T and ChemSage were merged into one unified package. FactSage 5.0
(followed by the FactSage 5.1 update in 2002) offers more features than those available in the FACT-Win 3.05
and ChemSage 4.0 packages. Currently it is installed in well over 100 universities around the world where it is
used as a research tool and educational aid. Also approximately 100 industrial users of its predecessors have
already upgraded to FactSage because of its ease of use, its flexible access to different databases and its
powerful calculational modules.

While an understanding of chemical thermodynamics is, of course, necessary in order to run the
programs, it is not essential to be an expert in the field. FactSage is a powerful self-teaching aid. With
regular program usage one can rapidly acquire a practical understanding of the principles of thermochemistry
especially as these relate to complex phase equilibria.

This article summarizes the programs and databases offered through FactSage with special emphasis
placed on the calculation and manipulation of phase diagrams.

Main Menu

The FactSage main menu (Fig. 1) offers access to the modules of the package. These are grouped into
four categories:

1. Info - This includes detailed slide shows (Microsoft Power Point@ presentations) of most of the program
modules and general information with Frequently Asked Questions on FactSage and its databases.
2. Databases - These program modules enable the user to view, manipulate and edit the pure substances and
solution databases that may be private (read/write) or public (read only).
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 191

3. Calculate - These modules are the central programs of FactSage. They permit the calculation of phase
diagrams and thermochemical equilibria in various forms with direct access to the databases.
4. Manipulate - This group offers various graphical and tabular program modules for post-processing the
results and manipulating the calculated phase diagrams and other figures.

1. Info Modules

The Slide Shows are given in the form of Microsoft Power Point@ presentations. These introduce the
basics of the program modules to a new user and provide extensive examples of industrial applications for
advanced users. The files are regularly updated and are also available through the Internet.

The General module provides documentation, answers to frequently asked questions (FAQ) and lists of
useful addresses and telephone numbers.

2. Databases Modules

In FactSage there are two types of thermochemical databases - compound (pure substances) databases
and solution databases. The View Data, Compound and Solution modules permit one to list and manipulate
the contents of these databases.

Compound databases are for stoichiometric solid, liquid and gaseous species such as CaO(s), FeS(liq),
SOz(g). Compound data may include allotropes, for example graphite C(s1) and diamond C(s2), and isomers,
for example ethylene C&l4O(liql) and acetylene Cz&O (liq2). Data on a few compounds with non-integer
stoichiometry such as FeO, (x = 0.947) are also stored. Depending upon the type of phase (solid, liquid, gas)
and data availability, the stored properties include AH”(298.15 K), S’(298.15 K), Cp(T), magnetic data (Curie or
NCel temperature and average magnetic moment per atom), molar volumes (298.15 K) coupled with
expansivities, compressibilities and pressure derivatives of bulk moduli as functions of T. Infinitely dilute
aqueous solution data and non-ideal gas properties (Tctit., Pcet., Vcit., the acentric factor, omega, and the dipole
moment from which the first virial coefficient can be calculated by the Tsonopoulos equation) are also stored in
the compound databases, as are bibliographical references.

Solution databases are for solid and liquid alloys, carbides, nitrides and carbonitrides, concentrated
aqueous solutions, ceramics, salts, mattes, slags, etc. The data are stored in the form of Gibbs energy functions
for the phase constituents and temperature dependent model parameters for calculating the Gibbs energy of
mixing among the phase constituents. FactSage supports 11 different solution models including simple
polynomial models (Redlich-Kister and Legendre polynomials) combined with different higher order
extrapolations (Muggianu, Kohler, Toop), the Unified Interation Parameter Model, Modified Quasichemical
models for short-range ordering in pair and quadruplet approximations, the Pitzer model (for concentrated
aqueous solutions) and sublattice models such as the Compound Energy Formalism. Additional solution
models are planned.

The following databases are currently available in FactSage:

Compound Databases - note: a compound may contain several phases

l FACT - F*A*C*T 5.0 compound database (over 4,400 compounds)
l SGPS - SGTE pure substances database (over 3,400 compounds)
l SGSL - SGTE intermetallic compounds (for use with SGSL solutions)

Solution Databases
l FACT - F*A*C*T 5.0 solution database (120 non-ideal multicomponent phases)
l SGSL - SGTE alloy solutions database (63 non-ideal multicomponent alloy and carbon&ride phases)
192 C.W. BALE et al.

SGTE (Scientific Group Thermodata Europe) is a consortium of mainly European centers engaged in
the development of thermodynamic databanks for inorganic and metallurgical systems and their application to
practical problems. Both GTT and the CRCT are members of SGTE. The FACT and SGTE compound
(pure substances) databases are quite similar in content. However the FACT solution database and the SGTE
solution database are complementary. As they are combined in FactSage they permit unique application cases
to be calculated, e.g. the corrosion of stainless steel alloys in sulfur- and oxygen-containing atmospheres.

The FACT solution database contains consistently assessed and critically evaluated thermodynamic data
for Si0~-Ca0-A1~0~-Cu~0-FeO-MgO-~O-Na~O-K~O-TiO~-Ti~O~-Fe~O~-Z~~-C~-Cr~O~-NiO-B~O~-PbO-
ZnO melts/glasses with dilute solutes of S-Sod-Pod-COs-F-Cl-I-OH-HzO. Many solid solutions (ceramics) of
these components are also stored: monoxide, perovskite, spinels, pseudobrookite, melilite, olivine, wollastonite,
etc. Most solid and molten salt solutions of the system Li, Na, K, Rb, Cs, Mg, Ca@, Cl, Br, I, Sob, CO3, OH,
NO3 are also available as well as liquid sulfides (mattes) Fe-Ni-Co-Cr-Cu-Pb-Zn-As-S, several alloys, Pitzer
parameters for concentrated aqueous solutions, etc. The FACT solution databases are being constantly
extended and updated through a large internationally-funded research program.

The SGTE intermetallic compound and solution databases (SGSL) contain consistently assessed data on
several hundred binary, ternary and quatemary alloy systems. These cover application fields such as noble
metals, solders, semi-conductors or hard-metal systems. A special strength of the SGTE solution database is
its application to Fe-based multi-component alloys, for example Fe-Cr-Co-Mo-W-Ni-C-N with the formation of
face- or body-centered cubic matrix phases and precipitates of intermetallic (rho, phi, Laves etc.), carbide
(cementite, M&e, MC3, Cr& ksi etc.), nitride or carbonitride (Me(C,N), Mez(C,N), Fe&I) phases.

It is planned to make other databases available in FactSage including an extensive aqueous solution
database from Oli Systems [02Oli], Inc., a light alloys database based on the European COST507 project,
ThermoTech Ni, Al, Fe and Ti alloy databases, AEA and Thermodata databases for nuclear applications, etc.

A user may also create and edit his own private databases using the Compound and Solution modules.
With the Optimize module, thermodynamic assessments of experimental phase diagram and thermodynamic
data can be performed in order to obtain the coefficients of G-functions of compounds or of the constituents of
solid and liquid solution phases as well as the parameters of Gibbs energy models for the solutions.

Note that FactSage contains software permitting ChemSage and ChemApp users to automatically
convert ChemSage datatiles into FactSage compatible databases and to permit the creation of ChemApp files
from the FactSage databases.

With View Data one can display species and phases I?om the databases. For example Fig. 2 shows the
input/output to list all compounds of the Fe-Si-O-S system that are stored in the FACT compound database.
The mouse has been clicked on SiO2 where it is noted that the compound has 8 solid allotropes (sl to ~8) and a
liquid phase (L). Fig. 3 shows a summary of phases and a partial listing of the AI-I”(T), S”(T) and Cp(T)
compound data for SiOz. Fig. 4 is a partial listing summarizing the solution phases stored in the FACT
database that contain the elements Fe-Si-O-S.

The Compound module is illustrated in Fig. 5. By using ‘drag and drop’, SiOz is copied from the read-
only (r) FACT database (FACTBASE) into a private read/write (r/w) database USERBASE where the Cp(T)
expressions for quartz, SiOz(s1) are being edited. Other properties such as magnetic (e.g. Fig. 6) (thermal
expansivity, compressibility, etc.) can also be edited. It is also possible to add new phases or new compounds.

Figs. 7 and 8 show some of the features of the Solution module where one can list, edit, manipulate and
store solution data. For example, Fig. 7 is a partial listing of the phases stored in the SGTE alloy solution
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES

database, including general information on the liquid phase and its parameters.
Fig. 8 displays the components
of the MoNi_Delta phase together with a summary of functions and the contents of the GCRFCC function.

3. Calculate Modules

This group of modules is the heart of FactSage. One can interact with the software and databases in a
variety of ways and calculate thermochemical equilibria in various forms.

Reaction Module

The Reaction module calculates changes in extensive thermochemical properties (H, G, V, S, Cp, A) for
a single species, a mixture of species or for a chemical reaction. The species may be pure elements,
stoichiometric compounds or ions (both plasma and aqueous ions). In the Reaction Reactants Window (Fig. 9)
after a new reaction has been entered, data are automatically retrieved from the compound (pure substances)
databases that are currently active. In the default mode the reaction is taken to be isothermal with all reactants
and products in their most stable states. Alternatively, the temperature, pressure, state and activity of each
species may be independently specified and the path by which the reactants become the chosen products may be
specified as non-isothermal (adiabatic, isentropic, etc). A tabular display in the form of an interactive
spreadsheet is generated in the Reaction Table Window (Fig. 10).

Fig. 9 shows the entry of the isothermal standard state reaction for copper oxidation:

4cu+o* = 2&O

where the units selected are K, atm, J, mol. It is noted that the phases are not specified (i.e. most stable). In
Fig. 10 the T(K) temperature range (300 to 2000 in steps of 300) is entered and Reaction determines the most
stable phases at each temperature and lists common thermodynamic values including the transition
temperatures. For example at 1200 K: the stable phases are Cu(s), 02(g), CuzO(s); AH’ = -332.62 kJ, AG” = -
162.43 W, AS’= -141.83 J/mol-K, Kq = 1.176 x 106.

Fig. 11 shows entry of the non-standard state reaction:

4 Cu(s, activity X) + 02(g,Poz) = 2 CuzO(s)

In Fig. 12 the power of the interactive spreadsheet format of the Table Window is demonstrated. For example,
in line 1 the activity of Cu(s) and the partial pressure of 02 are given for standard conditions (a = X =l, P =‘l)
and the changes in the standard enthalpy (AI-I’= -33.35 kJ), Gibbs energy (AGO= 191.16 kJ) etc. are calculated
at 1000 K. In line 2 the activity of Cu(s) is still unity (X = l.O), the Gibbs energy than e is set to zero (i.e.
equilibrium) and the equilibrium oxygen pressure is calculated to be Po2 = 1.0359 x lo- 1%atm. In line 3 the
equilibrium activity of Cu(s) is calculated (3.19O3x1O-3)when Pea = 1.0 atm. In the last entry (line 4) O2 with
Po2 = lo-l2 atm and Cu with a(Cu(s)) =l are at equilibrium (AG = 0) at the calculated temperature 897.01 K.

By appropriate entries one can perform heat balances, calculate adiabatic flame temperatures, solve
simple equilibria, determine vapor pressures, calculate aqueous solubilities, etc. The results may also be
automatically displayed as graphs and stored or exported (for example to Excel@) in the form of spreadsheets.

Predom and EpH Modules

With the Predom module one can calculate and plot isothermal predominance area diagrams for one-,
two or three-metal systems using data retrieved from the compound databases. Fig. 13 shows the entry and
resulting diagram for the one-metal Cu-Psoz-Po2 system at 1000 K. After the components (Cu, S and 0) have
194 C.W. BALE et al.

been specified, the user clicks on “Next ” and is presented with a list of possible axes, logloX and log,oY (X
and Y are pressure or activity of S, Sz, . . .S,, SO, SOz, SO3,02 etc.), and possible product species (gases,
solids, liquids - these may be edited by clicking on the “List” button). A useful feature of the module is the
option to include the calculated total pressure isobar on the predominance diagram (plotted as “+“s in Fig. 13).
Along such an isobar the total pressure is the sum of the partial pressures of all the gas species (in Fig. 13
P(total)=latm =Ps+Psz+ . ..Ps.+Pso+PS0~+Ps03+P0~+PCU... etc.). Such a line represents the
reaction path whereby, for example, CuzS oxidizes to, say, CuzO.

With Predom one can also calculate more complex predominance area diagrams such as a two-metal
diagram of loglo(Pso2) versus loglo(Pco) for Ml- MI-S-O-C system at constant Paz and MI/(MI+Mz) metal ratio.
All equilibrium partial pressures and activities at any point on the diagram can be calculated, as can the
coordinates of all invariant points. Diagrams can be stored, edited, and exported.

The EpH module (not shown here) is similar to the Predom module and permits one to generate Eh vs
pH (Pourbaix) diagrams for one-, two or three-metal systems using data retrieved from the compound databases
that also include infinitely dilute aqueous data.

Equilib Module

The Equilib module is the Gibbs energy minimization workhorse of FactSage. It calculates the
concentrations of chemical species when specified elements or compounds react or partially react to reach a
state of chemical equilibrium. In most cases the user makes three entries as shown in the Equilib Reactants
Window (Fig. 14) and Menu Window (Fig. 15):

1” entry: Define the reactants, then click on ‘Next >> ‘,

2”dentry: Select the possible compound and solution products.
3Tdentry: Set thefinal conditions - Tand P, or other constraints, then click on ‘Cal&date >> ‘,

The Reactants Window (Fig. 14) shows the entry for a copper-based pyrometallugical system (variable
amounts <A> of Fe0 and SiOz with CaO, Cu20, Fez03, Pb, Zn, Cu and CuzS). In the Menu Window (Fig. 15)
the possible products are identified (gas phase, pure solids and slag, spinel, matte, copper alloy solution phases)
together with a range of composition (<A> = 40, 41, 42, . .. 57), the temperature (125O’C) and total pressure (1
atm.). Not shown here is how one can set various constraints, options, targets, etc. (in the example the
equilibrium partial pressure of oxygen was fixed at P(O2) = 1w8 atm). One then clicks the “Calculate >>”
button and the computation commences. When the calculation is finished one is automatically presented with
the Results Window where Equilib provides the equilibrium products of the reaction and where the results may
be displayed in F*A*C*T and ChemSage output formats. The equilibrium product amounts are positive,
satisfy the mass balance constraints with respect to the system components and correspond to the lowest
possible Gibbs energy for this particular selection of possible products. For example Fig. 16 displays the
results in F*A*C*T format at <A> = 40; this equilibrium point corresponds to silica saturation, a(SiOz) = 1.O.
The equilibrium compositions of the slag, matte and blister copper are also listed. Fig. 17 shows a ChemSage
format for <A> = 57 that now corresponds to spine1 saturation. The calculated values may also be presented
and manipulated via the List Window. For example Fig. 18 shows the distribution of the elements (Cu, Fe)
among the phases when <A> = 50.

One may enter up to 48 reactants consisting of up to 32 different components (elements and electron
phases). Reactants may include “streams” - these are equilibrated phases stored from the results of previous
calculations (useful in process simulation). Phases fiorn the compound and solution databases are retrieved and
offered as possible. products in the Menu Window. These may include pure substances (liquid, solid), ideal
solutions (gas, liquid, solid, aqueous) and non-ideal solutions (real gases, slags, molten salts, mattes, ceramics,
alloys, dilute solutions, aqueous solutions, etc.) from the databases described earlier.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 195

Equilib employs the Gibbs energy minimization algorithm and thermochemical functions of ChemSage
[90Eri] and offers great flexibility in the way the calculations may be performed. For example, the following
are permitted: a choice of units (K, C, F, bar, atm, psi, J, cal, BTU, kwh, mol, wt.%, ...). dormant phases in
equilibria; equilibria constrained with respect to T, P, V, H, S, G, U or A or changes thereof; user-specified
product activities (the reactant amounts are then computed); user-specified compound and solution data; and
much more. Phase targeting and one-dimensional phase mappings with automatic search for phase transitions
are possible. For example, one can calculate all equilibrium (or Scheil-Gulliver non-equilibrium) phase
transitions as a multicomponent mixture is cooled.

Equilib offers a post-processor whereby the results may be manipulated in a variety of ways: tabular
output ordered with respect to amount, activity, fraction or elemental distribution; post-calculated activities;
user-specified spreadsheets off(y) where y = T, P, V, H, S, G, U , A, Cp or species mole, gram, activity, mass
haction and f= y, log(y), m(y), exp(y) etc. for Lotus l-2-3, Microsoft Word or Excel. For example Fig. 19
shows post-processing of the results and the generation of a Cu wt%. vs Fe(total)/SiOZ wt.% diagram for the
complete set (18) of equilibrium calculations. Fig. 20 shows (top) a display of the thermodynamic partial
properties functions, and (bottom) a partial listing of the calculated integral properties of a solution phase
(FACT-MATT) for all 18 calculations.

Phase Diagram and Figure Modules

Phase Diagram is a generalized module that pennits one to calculate, plot and edit unary, binary,
ternary and multicomponent phase diagram sections where the axes can be various combinations of T, P, V,
composition, activity, chemical potential, etc. The resulting phase diagram is automatically plotted by the
Figure module. It is possible to calculate and plot: classical unary temperature versus pressure, binary
temperature versus composition, and ternary isothermal isobaric Gibbs triangle phase diagrams; two-
dimensional sections of a multi-component system where the axes are various combinations of T, P, V,
composition, activity, chemical potential, etc.; predominance area diagrams (for example Psor vs PoZ) of a
multicomponent system (e.g. Cu-Fe-Ni-S-O) where the phases are real solutions such as mattes, slags and
alloys; reciprocal salt phase diagrams; etc.

The calculation of the binary temperature versus composition phase diagram for the CaO-SiOr system is
shown in Figs. 21 and 22. In the Phase Diagram module the system components (CaO, SiOz) are first entered
in the Reactants Window (Fig. 21-top). Then the type of phase diagram is defined in the Variables Kindow
(Fig. 21-bottom) where the user selects the type of diagram (Y vs X, or Gibbs triangle), the type of axes
(composition, activity and chemical potential), the possible composition variables, and the limits and constants
of the phase diagram. Data from the compound and solution databases are offered as possible product phases
in the Menu Window (Fig. 22-top). In the case of CaO-SiOr, the slag solution phase (FACT-SLAG) and all
pure solids (including those outside the plane CaO-SiOz) are selected as possible product phases. By clicking
on the ‘Calculate >>’ button the phase diagram is automatically calculated and plotted in real time (Fig. 22-
bottom). When the calculation is complete the Figure module uses the graph as a dynamic interface. By
pointing to any domain, tie lines and stable phases are automatically labeled. Optionally the figure can be
manipulated: tie lines can be inserted in the plot, the equilibrium compositions and phase amounts at a point on
the diagram can be calculated and shown in a table, and the diagram can be edited (add experimental data
points, text, change font and colors etc.). Examples of edited diagrams are shown later.

The versatility of the choice of axes in the Variables Window enables one to generate many different
types of phase diagrams. Fig. 23 is a classical isothermal predominance area diagram for the Cu-SOr-Or
system. The system components are Cu, SO2, Or; the axis variables are logi@sor) and logi,@or) and the
temperature is set constant; the possible phases in the phase diagram are gas and stoichiometric solids taken
from the FACT compound database. This diagram may be compared the one (Fig. 13) produced by the
Predom module for the same system.
196 C.W. BALE et al.

Unlike the Predom module, Phase Diagram can produce diagrams that also include real solution data.
Fig 24 shows the log,o(Poz) vs Cr/(Cr+Fe) phase diagram at 1573 K where the system components are Fe, Cr
and Or, The possible phases are the gas and various real solutions taken from the FACT (oxides) and SGTE
(alloys) databases. Fig. 25 is the input/output for an isopleth of T(C) vs Ti02/(FeO+TiOr) ratio at 50 mol % Fe
in the FeO-TiOz-Fe system again using both FACT and SGTE solution databases. An example of the
interactive power of Phase Diagram is the equilibrium calculation shown in Fig. 26 where the user has first
selected the phase equilibrium mode and then pointed and clicked at the coordinates 145O’C and
Ti02/(FeO+TiOr) = 0.7. Note, these results would be identical to an Equilib calculation at 145O’C and 1 atm
where the reactants are 0.35 Ti02 + 0.15 Fe0 + 0.5 Fe.

Fig. 27 is the input/output for a Gibbs ternary section of the CaGAlzOr-SiOr system at 1600°C using
FACT data.

Examples of the combined use of the Phase Diagram, Equilib and Figure modules to generate phase
diagrams are shown in Figs. 28 to 3 1.

How the Phase Diagram Module Works

The possible types of phase diagram sections that may be calculated are based on a thermodynamically
consistent theory of generalized phase diagram mapping [OlPel]. Similar to the rules outlined by Hillert
[97Hil] a set of simple rules has been derived that dictate what axes and constants constitute a true phase
diagram. The Zero Phase Fraction (ZPF) line principle was introduced by Morral and co-workers [84Bra,
84Mor, 86Gup]. All true two-dimensional sections consist of a collection of ZPF lines, one for each phase.
The phase appears on one side of its ZPF line and does not appear on the other, and the ZFF line either forms a
closed loop inside the diagram or terminates at the edges of the diagram. In FactSage this has been combined
with the phase diagram rules in order to derive a strategy for the mapping of a complete phase diagram without
the need for user-defined starting points. This greatly simplifies the strategy for mapping the complete phase
diagram since it is simply a question of tracing all ZPF lines.

Especially in higher-order systems the correct choice of axes and constants may not be obvious. For
example, in the Fe-Cr-0 system it may not be evident that for a true phase diagram at constant T (and total P)
one may plot log POTversus r&( ncr + nre) but not versus n&( ncr + nre + no). The reason for this is that in the
latter case certain regions of the diagram may not represent unique equilibrium conditions, The Phase
Diagram module has been conceived such that only inputs leading to true phase diagram sections are allowed.
Future work includes calculating polythermal projections (e.g. the liquidus surfaces) of multicomponent phase
diagrams, and the calculation of Pourbaix diagrams, Eh vs pH, of a multicomponent alloy where non-ideality of
the aqueous and metallic phases is taken into account.

4. Manipulate Modules

FactSage offers a variety of modules that can post-process the tabular and graphical results or
preprocess reactant inputs for complex equilibrium calculations in Equilib. The Results module enables one
to generate graphical output from Equilib calculations and produce a variety of plots from a single set of
equilibrium tables. Mixture is used to combine a group of reactant substances, e.g. 0.21 Or(g) and 0.79 Nr(g),
into a single stream, e.g. [air], that can then be imported as such as a reactant to Equilib. In this manner it is
possible to store very complex mixtures and streams (e.g. slags, minerals, bunker oil). Also the results of an
Equilib calculation may be automatically stored - for example the gas products of FeS oxidation could be
stored as a stream and given a name such as “roaster-gas” that can be then edited by the Mixture program
before being imported as a reactant to Equilib for a subsequent calculation.

Although mainly used for phase diagrams, Figure is a generalized plotting program that permits one to
display, edit and manipulate the various graphs and plots produced by the FactSage modules. *.tig tiles may
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 197

be opened and edited by Edition, Format, Frame & Axes Windows and Menu Bars. For example Fig. 28 shows
the use of the View menu bar to edit the calculated binary phase diagram for CaSiO3-MgSiO3. Figs. 29 to 31
illustrate sample edited figures. The diagrams may be exported as *.fig (ASCII for repeated use with Figure),
*.bmp, *.emf and *.wmf files (bitmap, enhanced metafile and windows metafile) for subsequent use with other
Windows@ software.

Conclusions

This article has presented a summary of the modules offered in the FactSage thermochemical software
and database package. Although emphasis has been placed on the calculation and manipulation of phase
diagrams, the reputation of FactSage has been established mainly in the field of complex chemical equilibria
and process simulation where the software has unique capabilities. For example with FactSage one is able to
access both FACT (slag, matte, salt, ceramic, aqueous) and SGTE (alloy, carbonitride) solution databases;
import and export streams and mixtures; import and export ChemSageKhemApp files; perform open and
closed system calculations; perform a predominant calculation involving thousands of possible product species
(where the program does the species selection for the user); etc.

In addition to the continua I s ongoing improvements to the modules and databases, our plans for the
future include addition of aqueous databases for concentrated solutions, for example OLI [02Oli], and the
development of a process simulation module (SimuSage). Through the use of exported ChemSage files it is
already possible to combine kinetic and phase equilibrium calculations in the Excel add-in ChemSheet.

FactSage is a 32-bit application written with a blend of Visual-Basic (45%), Delphi (20%), C++(lO%)
and FORTRAN-90 (25%) - all the modules run in a Windows environment. It requires Microsoft Windows 95,
98,2000, Millennium, NT (SP4, SP5 or SP6) or XP and a PC (recommend at least Pentium 200) with at least 32
MB RAM and 100 MB free disk space. Additional information is available through the Internet at
www.factsage.com.

References

75Eri G. Eriksson, Chem. Ser., 8 (1975) 100-103.

77Pel A.D. Pelton, C.W. Bale and W.T. Thompson, NBS SP-496, Applic. of Phase. Diags. in Metall. &
Ceramics, F’roc.NBS Workshop Gaithersburg, 1977, p 1077-1089.
79Tho W.T. Thompson, C.W. Bale and A.D. Pelton, Engineering Education, Nov. 1979, p 201-205.
80Lin P.L. Lin, A.D. Pelton, C.W. Bale and W.T. Thompson, CALPHAD, 4 (1980) 47-60.
80Tho W.T. Thompson, A.D. Pelton and C.W. Bale, J. of Metals, 32 (1980) 18-22.
82Bal C.W. Bale and A.D. Pelton, CAEPHAD, 6 (1982) 255-278.
84Bra T.R.Bramblett and J.E.Morral, Bull. Alloy Phase Diagrams, 5 (1984) 433-436.
84Mor J.E.Morral, Scripta Metallurgica, 18 (1984) 407-410.
86Gup H. Gupta, J.E. Morral and H. Nowotny, Scripta Metall., 20 (1986) 889.
90Eri G. Eriksson and K. Hack, Metall. Trans., 21B (1990) 1013-1023.
95Eri G. Eriksson and E. Kijnigsberger, CALPHAD, 19 (1995) 207-214.
96Bal C.W. Bale, A.D. Pelton and W.T. Thompson, F*A*C*T 2.1 - User’s Manual, Ecole Polytechnique de
Montreal / Royal Military College, Canada, July 1996.
97Hil M.Hillert, J. Phase Equilibria, 18 (1997) 249-263.
OlPel A.D. Pelton, Thermodynamics and Phase Diagrams of Materials, Chapter 1 in “Phase Transformations
in Materials”, ed. G. Kostorz, Wiley-VCH, Ny, 2001, p 1 - 80.
02Crc CRCT - Centre for Research in Computational Thermochemistry, Ecole Polytecbnique (Universite de
Montreal), Quebec, Canada: www.crct.polymtl.ca
0201i OLI Sytems, Inc., New Jersey, U.S.A.: www.olisystems.com
198

Figure
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 199

ALL

Compound database

: I

1FactSage 5.00 compound database [Mar. ZOOl] 1

FACT G
FACT C
o[+l PACT c
021-I FACT G
02 FACT C Aq
Oz[tl FACT C
03 FACT C
511-I FACT C
SI FACT S L G
FACT G
output

FACT C
FACT Sl SZ L C
FACT C
FACT Aq
FACT C
FACT Aq
FACT C ~

Figure 2 View Data Module - listing all Fe-Si-O-S species stored in the FACT compound database.
200 C.W. BALE et a/.

373.00~
949.00
948.00-850.00
298.15-1995.99
199599~3000.00
298.15.390.15
390.15
-392.15

Expressions for H(T), G(T) and S(T).

Data may be dis

_ _. ” __‘__“” ._ I
-938993.52
! 2.838785J 85.772000 0

Figure 3 View Data Module - summary of phases (top) and compound data (bottom) for SiO,.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 201

Solution database

FACT database

Input elements

Figure 4 View Data Module - listing the Fe-Si-O-S phases stored in the FACT solution database.
Figure 5 Compound Module - Top: drag-and-drop of SiO, data from the FACT to the private USER *
database. Bottom: manipulation of Cp(T) data in the USER database.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES

Magnetic contribution expression to th;Gibbs free energy Gmag:

Gmag=RTln(p+l)g(r) where T=~
c

when ~51

518 I 11692(p-,_1)
where D=-
1125 15975
p is the P factor and p is the structure factor.

m r 13 SGSLRASE
i=i $13 USEARASE

1 Editing

Figure 6 Compound Module -manipulating the magnetic data of Fe stored in the USER database.
204 C.W. BALE et al.

]1
II____________-____________________________-

SGTE_ID : 17 [1ET&] “: -1.25123%99

SGTEJD : 19 (OSW]
Sd?TE_ID: 20 [Mb91

Figure 7 Solution Module - SGTE alloy database. Top: listing the solution phases.
Bottom: displaying the parameters of the liquid phase.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 205

3 cahWxu.¶lZ 24.cm’GcFlFa Yam-GHSERMO 1 m~Moulm3

4 cmN12Mo12 24.o3l-Gcwc(: zuoJl’GNI3CC l2m,‘GHSEAMO I.COO’MONI
5 Fe2402tM,l2 oom~mRo
6 Fe24FeXb4012 24.m,*GFEFa iMUJ‘GHSERFE lZK@‘GHSERMO 1 mO’M0
7 Fe24Mo2Wol2. 24OOO’GFEFC(: POX-GHSERMO 1 m)‘MONlCW
8 F**4Nimlol2 24ooO’GFEFCC ZOWI’GHSERNI 12m,*GHSERMO
3 N24CCCMo12 24.W’GHSERNl ZO.m)‘GHSERCR 12OCI)‘GHSERMO 1 CiB‘M
10 N24Fezc34012 24W,,‘GHSERNi .ZO@Il*GHSERFE 12@B*‘HSERMO
11 NlZWo2Q4012 H.m)‘GHSERNl B.DOO’GHSERMO 1 MO’ MONlDll
12 N,24NIZD(ol2 24C.BsGHSERNI ZKO’GN13CC 12CW’GHSERMO l[YXI.MO

Figure 8 Solution Module - SGTE alloy database. Top: displaying the components of the MoNiDelta
phase. Bottom: displaying the contents of the GCRFCC function.
206 C.W. BALE et a/.

-Temperature--- -Volume-
c Kelvin, K 6 litre
r Celsius. C ] r Ft3
jc Fahrenheit, F /

Pr.ZS5Ure:
1 bar = l/l. 01326 eztp = 1/0.068947s7 p52.
1.01325 bar = 1 ata = i.ouzs/o.o6e9474s PSI
0.06894757 bar = 0.06894767/1.0132S atm = 1 psi

Isothermal - same ‘7”

ICompound databases available: FACT database selected. 1

Figure 9 Reaction Module -Reactants Window Cu-0,-C&O system. Entry of the isothermal standard
state reaction for copper oxidation.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 207

.................................
........................................-........

Output: Note fhe~~~.nsiti~.~..~e?rperatures,.~~~

~~,..............
...-- ...
._._._‘_._._._._._._.~.~.~.-.-.-.-.-.-.-.-.-.-.-.~.~.~
f The equilibrium constant column appears i
i for an isothermal standard state reaction. [‘-‘-’
I_._._._._,_._._._._.~.~.~.-.-.-.-.-.-.-.-.-.-.~.~.~.~

Summary of the Reactants window entry

2.8049E+51
! *
5.6829E+21
!
9.4961E+ll
!
l.l755E+07!
24611E+05j

2.4611E+05!
-1.247OE+O2 -176.910 24.076 i l.O022E+04j
7.1654E+03;
i

A multiple entry for T ( min, max and step) results in

the computation of the transition temperatures

Figure 10 Reaction Module - Table Window Cu-0,-C&O system. Calculation of common thermodynamic
values.
208 C.W. BALE et a/.

I
Entry of the isothermal reaction:
4 Cu(s, activity X) + O,(g, PO,) = 2 Cu,O(s)

FACT database selected

Select non standard states

Figure 11 Reaction Module - Reactants window Cu-O,-CqO system. Entry of the isothermal non-standard
state reaction for copper oxidation.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 209

Line 1:
Input:
Standard state reaction at T = 1000 K, P,2(gj= 1 atm and aCu(sl= 1
Output: AH” = -335.38 kJ, AG” = -191.16 kJ, etc.

Line 2:
Input: Reaction at T = 1000 K, acU(sI= 1 and AG = 0 J
Output: Po,(aj= 1.3059 x 1O-1oatm, etc.
I
_._I

I
I

Line 3:
Input: Reaction at T = 1000 K, Pop(g)= 1 atm and AG = 0 J
= 3.1903
output: acuts) x10w3,etc.

Figure 12 Reaction Module - Table Window Cu-0,-C&O system. Calculation of thermodynamic values by
the interactive spreadsheet format.
210 C.W. BALE et al.

CuS-O,1OOO K
‘+‘=l.ostm

N+H denotes Ptota,= 1 atm isobar CLW

.I0
.,I
.

Figure 13 Predom Module - Top: entry of the one-metal Cu-p(SO,)-~(0,) system at 1000 K.
Bottom: resulting calc&ted predominance diagram. - -
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 211

Eauilib has 4 windows

New Reaction

Open
Add a New Reactant

ii
Reaction Iable

~_ . __...”.._.
_...”.
..__......” ..__..._....
1-1 ~E$E~a~~~~~
i
1
,,,,/Variable amounts <A> 1
of Fe0 and SiO, 1

Figure 14 Equilib Module -Reactants WindowCu-matte-slag system. Entry of the reactants including a
variable <A> amount of Fe0 and SO,.
212 C.W. BALE et al.

Summary of the Reactants window

2nd entrv-.
Selection of products:
-New Reaction gas phase,
pure solids
Open
and 4 solution phases.
j-- save

3rd entrv-.
Final conditions:
<A>= 40, 41,..., 57
cB>= 0 (no CaO)
T= 125O”C, P= 1 atm
Figure 15 Equilib Module -Menu FWzdow Cu-matte-slag system. Selection of possible product phases and
definition of the final conditions.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES

r-4 18 pages: <A> = 40,41, . . . . 57 I

tgrmd <A> PC0 + *75-A-I0)* SiOZ t <(O,> cao t 5 cuzo t

(graml 20 Fe304 t 100 CU t 100 Cu25 t 0.001 Pb +

(gram) 0.001 2n =

95.570 gram. ( 54.842 wt... Fe0

t 35.432 ue.t 5iO2
t 0.582155-01 a.4 Fe6
t 6.2964 wt.. Fe203
t 3.3669 wt., cu201
( 1260.00 C, 1.0000 am, BSlmg-lil

+ 108.76 g=mm t 98.088 a.* cu

t 0.3951ZB-01 ET&., PC
t 1.8547 UC.. s
4 blister
t 0.173713-01
( 1250.00
vt.. 0)
C. 1.0000 an, Cu-liq) copper

t 93.398 warn ( 19.389 wt... s

t 0.57447 wt.4 Fe matte

( 12so.00 c. 1.0000 em, 52, r=0.94276

t 0.00000 gram cuzs

( 1250.00 c. 1.0000 am, 53. a=O.E7405 1
t . ..................... ... ... .

_‘_-._.
_” - .._.._
__._-_ ____“___~ -l____------_-.--_“___ ......... ..
1 Solids beyond this point are not formed: 0 gram and activity 1,.
) less than 1. They are ordered with respect to activity.
L...I“.__“_._“__.“.-._.-_~.-_-___-_...-__-_-__-_--.__-______--_._-____.-.“
..___._._._.
_“i__-..“_...-_.__..._..._
Figure 16 Equilib Module -Results Window Cu-matte-slag system. Display of the results in F*A*C*T
Format for silica saturation (<A> = 40).
214 C.W. BALE et al.

T = 1250.00 C
P = 1_00000B+00 .¶tla
v = 0.00000B+00
dm3

I 1
Pe304_magnetite(r)
CU(S)
1 Reactants (

CuZS_chalcocite(s) 1.0000Bt02
Ph(sl 1.0000B-03
Zrl(S) 1.00003-03
'OZ/gas_ideal/ l.,?.E72B-02

5.8139X-02 2.3607X-01 l.OlS?B-01

5.0575X-02 2.0.536B-01 1.7934B-01
l.l109B-01 4.5107B-01 2.62508-01
2.7465B-07 l.llSZB-06 9.4112x-12
6.0326B-07 2.4496B-06 4.7094B-11
8.698011-07 3.531EB-06 1.9107B-07
1.6620B-06 6.7484B-06 1.1622X-05
8.19428-12 3.3273B-11 1_6201B-17
9.3583B-12
FelZn204[2-1 2.50116-07
PelZn204[1-1 5.4937B-07
2.46273-01

PHASB: BSlag-liquid grlln NASS FRACTION ACTIVITY

5.7506BtOl 5.92ZZB-01 4_9441B-01
1.8000BtOl 1.85371-01 3.10588-01
1_1951B-01 1.2308X-03 3.2514B-03
l.R540BtOl 1.90933-01 3.64638-02
2.96421-04 3.0526B-06 3.4682B-07
l.l291B-03 l.l6ZEB-05 6.04591-06
2.9304BtOO 3.0178B-02 7.7EOlB-03
2.2963B-06 2.364BB-08 1.54488-07
5.397011-07 5.5580B-09 l.C424B-07
5.53593-03 5.7011B-0s 1.1164BtOO
,J TOTAL: 9.7103BtOl 1.00008+00 1.OOOOBt00

Figure 17 Equilib Module -Results Window Cu-matte-slag system. Display of the results in ChemSuge
Format for spine1 saturation (<A> = 57).
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 215

Totalt 0.0000 0.0000 0.0000 E

FACT-SLAG6
220 cu20 4.0655E-02 2.583 1.402% 1.40% T
223 cuzs 5.536EE-05 3.5164E.03 1 .SOSlE-03 % 1.40% T
Totals 4071OE-02 2.597 1.404%
FACT-SPIN
Totals 0.0000 0.0000 %
FACT-CuLQ
318 cu 1.685 107.1 56.10 x 595% T
Totals 1.665 107.1 58.10 x
FACT-MATT
332 cu[llql 1.175 74.63 4050% lOO.% T
Totals 1.175 74.63 40.50%
PURESPECIES
Totals 0.0000 0.0000 0.0000 %

GAS PHASE
Total* 0.0000 O.OMD O.MW x
FACT-SLAGB
0.7893 44.08 82.65 X 82.6% T
1.0750E.03 6.0036E-02 0.1126% 82.6% T
F,, 217 Fe203 0.1511 8.436 15.82 X 966% T
Tot& 0.9415 52.58 98.58 x
FACT-SPIN
Totals 0.0000 0.0000 0.0000 x
FACT-CuLQ
319 Fe 10642E-03 59434E.02 0.1114% 987% T
Totalr l.O642E-03 5.9434E-02 0.1114%

Figure 18 Equilib Module -List Bkfow Cu-matte-slag system. Distribution of the elements (Cu, Fe)
among the phases when CA> = 50.
216 C.W. BALE et al.

Y-axis
&ha i,‘.
i ,; (0

Selection of axe

Select (not shown here)

defines Y = Cu (wt%) and

1.. *

Figure 19 Equilib Module -Post-processor Window Cu-matte-slag system. Defimng ana ptottmg a cu
wt. %. vs Fe(total)/SiO, wt.% diagram for all results (<A> = 40 to 57).
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 217

atm]. Enu&lJ. Marrlg],Vol[l]

properties functions

+ 4il activity
d species
i
+ gammdi] activity urdkimt of rpscfea i - a[il/a_ideal]
+ Ddta_g(il - $iJ.g$J - RT h.$]
+ D&_hfi] = hbJ.ho(i] - h[wcets&]
+ Ddta_t[i] = s(i] . m[i]
+ dil = h[i]. T.t(il
+ Ml ebsdutc h of species I with respect to elements at 25 C
+ r[i] abrdute I d speck i
+ goIi1 g of species i in standard state
+ ho[il h of species i in dadatd d&e
+ rr$i] I of species i in ttandad otate
+ a_idea&] ided activity of spscies I =mole fractionX[i]
+ Delta_~ided[i] - RT fn a_ideafIi]
+ Ddta_s_idB&i] = fl fna_idedqi]
+ g_swwrr[i] = Ddta_g[i] . Ddta_g_ideal[i]
L r_excerr(i) = Defta_r[i] Defta_s_ideal[ij

4 .43057. -38664. 2.8840 .34664. -2.6256 -8392 3 55099

5 -43066. -38662. 2.8913 -34663. .2.6258 -8403.4 5.5171
6 -43076. .38661. 2.89B6 -34662. -2.6257 -8414.3 5.5243
7 -43085. .38659. 2.9057 .346ELl. -2.6256 B425.0 5.5313

-30645. 2.9635 J4649. -26235 -6509.9 i _.....““1” 5.5670

,..._ .,..................
-38644. 2.9675 -34646 .2.6233 -8515.6 :i”.. . .. . ...5.5906
. .. . . ..

Figure 20 Equilib Module - Solution Properties Window Cu-matte-slag system. Top: list of the partial
properties functions. Bottom: calculated integral properties of the matte phase.
218 C.W. BALE et al.

Figure 21 Phase Diagram Module - CaO-Si02 system. Top: Components Window- entry of CaO and SiO,.
Bottom: Variables Window- selection of T(K) and X(Si0,) axes.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 219

Stable phase label mode:

Figure 22 Phase Diagram Module - CaO-SiO, system. Top: Menu Wi’indow- selection of the possible
products. Bottom: Figure Window - resulting binary CaO-SiO, phase diagram.
220 C.W. BALE et al.

System Cu - SO, - Oz

=%

qQw CWS)

Figure 23 Phase Diagram Module - Cu-SO,-0, system. Top: selection of the log,,(Pso,) and log,,(Po,) axes
at 1000 K. Bottom: the resulting predominance area diagram.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES

ses 1

System Fe - Cr - 0,
1573 K

Spine1 + FCC
I
-14 -
Corundum + FCC
Corundum + BCC
-16 -
: 5 ,_ FCC + BCC
-18 - C BCC
-20 a.. 1.. 8.. a.. 8.. 8,. 8. '. 8 '. 3..
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.6 0.9 1

Mole Ratio Crl(Fe+Cr)

Figure 24 Phase Diagram Module - Fe-Cr-0, system. Top: selection of FACT (oxide) and SGTE (alloy)
solution phases. Bottom: resulting log,,(Po,) vs Cr/(Cr+Fe) phase diagram at 1573 K.
 C.W. BALE et al.

Fe0 - TiO, - Fe isopleth at 50% Fe

2
--._L-
t

mole TiO~(FeO+liO,)
Figure 25 Phase Diagram Module - FeO-TiO,-Fe system. Top: selection of the axes at constant Fe
content. Bottom: resulting T(C) vs TiO,/(FeO+TiO,) isopleth at 50 mol % Fe.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 223

Fe0 - TiO, - Fe isopleth at 50% Fe

Phase equilibrium mode:
seequilibrium mode
’ point and click at
sy . I.*
t ,,!! X = 0.7 and Y = 1450°C

( O.l7728E-01 FeTi205[2-I FACT

+ 0.17399 Ti305[+1 FACT
+ 0.72975 FeTi205 FACT
+ O.l8532E-01 T1305[-I FACT,
c 1450.00 C, 1.0000 atm, Pseudobr)

Mole fraction of the sublattice constituents in Pseudob:

FE 0.80748
T13 0.19252

T14 0.90374
T13 0.962606-01

+ 0.19626 mol c 0.47417 Fe0 FACT

+ 0.47695 T102 FACT
+ 0.48879E-01 Ti203 FACT)
c 1450.00 C, 1.0000 atm, ASlag-li)

+ 0.46958 mo1 ( 1.0000 FelVa3 SGSL

+ 0.71830E-06 01va3 SGSL
+ O.l5398E-07 TilVa3 SGSL,
,1450.00 C, 1.0000 atm, Fe(bcc))

Mole fraction of the system components:

gas-ideal 11men1te Pseudobrook MTi204-spin ASlag-llqui
Fe0 2.1055E-03 3.70883-01 2.0499E-01 5.4910E-01 4.05473-01
TiOZ(s) 8.1551E-07 5.64563-01 7.3084E-01 3.9212E-01 5.47933-01
Fe 9.9789E-01 6.45613-02 6.4173E-02 5.8783E-02 4.66013-02

Fe-liq Fe(fcc) Fe(bcc1

Fe0 1.3381E-03 7.1694E-07 6.8750E-07
Ti02(s) 6.9197E-08 l.l637E-08 1.53983-08
Fe 9.9866E-01 l.OOOOE+OO l.OOOOE+OO

Figure 1 Phase Diagram Module - FeO-TiO,-Fe system. Example of the phase equilibrium mode
calculation at the coordinates 1450°C and TiOJ(FeO+TiO,) = 0.7.
224 C.W. BALE et al.

System SO, - CaO - AI,O,

1600°C

Figure 27 Phase Diagram Module - CaO-Al,O,-SiO, system. Top: seIection of the Gibbs triangle format,
axes and temperature. Bottom: resulting CaO-Al,O,-SiO, ternary phase diagram at 1600°C (the
labels have been edited).
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 225

-II Show I hide the Tool Bar ,

4 Show I hide the Menu Bar 1

Magnifyiglass(6X)t

Maximise the fim

black and white 1

-
1Show the crosshairs r

CaSiO, - MgSiO,

Mole
Fnction
MgSK)*
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ............ .....................................

Figure 28 Figure Module - CaSiO,-MgSiO, system. Example of the View menu bar used to edit calculated
phase diagrams.
226 C.W. BALE et al.

SystemFe-0-V-C
85O”C, mass ff(Fe+Cr+V+C) = 0.003

> bcc+MC
c 0.03
0
‘3
Y
t
fn
t 0.02 bee + MC + M,C,
E

0.00 0.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16

mass fraction Cr

Figure 29 FactSage - Fe-Cr-V-C system. Mass fraction V versus mass t?action W isopleth at 0.3 wt.% C
and 850°C calculated from SGTE data by Phase Diagram and editing the output in the Figure
Module.
 FactSage THERMOCHEMICAL SOFTWARE AND DATABASES 227

NaF - NaCl - CaF, - CaCI,

Calculated liquidus projection

WJF), CaF,
(996’) 0.2 0.4 8’& 0.6 0.8 (1418”)

a!
0

0
b

i
0
n! 0
0 b

, CaCI,

(NacI), 0.2 0.4 504” 0.6 0.8 CaC12

(801”) Mole fraction Ca (772”)

Figure 30 FactSage - NaF-NaCl-CaF,-CaCl, reciprocal system. The liquidus projection was calculated from
FACT data by editing the results and outputs from the Equilib, Phase Diagram and Figure
modules.
228 C.W. BALE et al.

NaCl - KCI - MgCI,

Calculated liquidus projection
m3q
(714O)

KMgCb

K&WI,

KC/ 80 60 min. 857’ 40 NaCl

(771") Mol. % (801')

Figure 31 FactSage - NaCl-KCI-MgCI, ternary system. The liquidus projection was calculated from FACT
data by editing the results and outputs and f?om the Equilib, Phase Diagram and Figure modules.