FactSage Overview

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Several software/database packages with applications
in materials science have been developed over the last 30
years.
These packages all contain large critically evaluated
databases for thousands of compounds and hundreds of
solution phases, as well as user interfaces of varying
degrees of user-friendliness.
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degrees of user-friendliness.
HSC Chemistry
MTS-NPL
Thermo-Calc
Thermodata
FactSage
Thermochemical databases contain parameters giving the
Gibbs energy, G, of all compounds as functions of T (and P) and
of all solutions as functions of T, (P) and composition. This is a
complete database because all the other thermodynamic
properties (H, C
p
, , etc.) can be calculated by taking the
appropriate derivatives of the G functions.
For a given set of constraints (such as temperature, total
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For a given set of constraints (such as temperature, total
pressure, total mass of each element) the software calculates
the equilibrium conditions by minimizing the total Gibbs energy
of the system. This is mathematically equivalent to solving all the
equilibrium constant equations simultaneously.
Data are automatically extracted as required from the databases.
Calculated Phase Diagram Section in a 4-component System
Liquid
Mg(HCP) + Liquid
Mg(HCP)
Mg(HCP) + Mn(CBCC)
Mg(HCP) + Mn(CBCC) + CeMg
12
Mg(HCP) + Mg
24
Y
5
+ Mn(CBCC)
Mg - 1Mn - 0.2Ce - xY
T
e
m
p
e
r
a
t
u
r
e

(

C
)
400
600
800
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Mg(HCP) + Mn(CBCC) + Mg
24
Y
5
+ CeMg
12
4
w
t
%

Y
Mass pct Y
T
e
m
p
e
r
a
t
u
r
e

(
0 5 10 15 20
0
200
400
Precipitation of Mn(CBCC)
Precipitation of CeMg
12
Precipitation of Mg
24
Y
5
Input to Calculate the Previous Phase Diagram in
FactSage
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Phase Diagram
Input to Calculate the Previous
Phase Diagram in FactSage
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Axis Setting
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Phase Diagram of a 6-component System Calculated from
Thermodynamic Database
Liquid
Liquid + (Mn,Al)
Liquid + (Mn,Al) + (Mg) + Al
4
MgY
Liquid + (Mn,Al) + (Mg) + Al
3
Y
Liquid + (Mn)
Liquid + (Mg)
Liquid + Al 2Y + (Mg) + (Mn,Al)
(Mg) + (Mn) + Al
2
Y
T
e
m
p
e
r
a
t
u
r
e
(

C
)
600
800
Mg-Al-0.05Ce-0.5Mn-0.1Y-1Zn (wt%)
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(Mg) + Al
4
MgY + (Mn,Al) + Gamma + Al
11
Ce
3
(Mg) + Al
3
Y + (Mn,Al) + Gamma + Al
11
Ce
3
(Mg) + Al
4
MgY + (Mn,Al) + Al
11
Ce
3
Mass pct. Al
T
e
m
p
e
r
a
t
u
r
e
0 4 8 12 16 20
0
200
400
The thermodynamic database can be used along with the Gibbs
energy minimization software of FactSage to
calculate any phase diagram section
isothermal, isoplethal, etc.
calculate cooling paths of alloys
(Equilibrium, Scheil-Gulliver, etc.)
calculate amounts of each phase
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calculate amounts of each phase
( estimation of amounts and composition of microstructural constituents)
calculate heat evolution during cooling, etc.
The thermodynamic database permits calculation of the driving
force for diffusion, precipitation kinetics, etc. and can be coupled
to software for phase field modeling and other kinetic modeling.
Merits of Using Thermodynamic Calculations in
Alloy and Process Design
Reduce Time/Cost/Manpower by effective searching for
optimal conditions, compositions, etc. through
thermodynamic calculations.
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thermodynamic calculations.
Eliminate Trial and Error Approach.
Calculations are rapid.
Does not require expert knowledge of thermodynamics.
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How FactSage Thermodynamic
Databases are Developed
1. Develop a mathematical model for G(T, P, Composition)
for each phase.
2. Optimize model parameters simultaneously using all
available thermodynamic and phase equilibrium data
from the literature.
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from the literature.
3. Use models and database to estimate properties of
multicomponent systems.
4. Calculate thermodynamic properties and phase
equilibria by Gibbs energy minimization.
5. Dissemination to academic and industrial communities
via the FactSage system.
FactSage Databases
There are two kinds of FactSage databases:
COMPOUND databases contain data for
stoichiometric compounds (of fixed composition)
giving the properties as functions of T and P.
SOLUTION databases contain parameters of
models giving the properties of solution phases as
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models giving the properties of solution phases as
functions of composition as well as of T and P.
As well as the public FactSage databases, users
may create their own private compound and
solution databases.
The FACT FS53 Compound Database
As well as the many FactSage databases
which have been developed by
evaluation/optimization of primary data from
the literature, the FactSage compound
database FS53 contains data for over 4500
compounds (pure substances) taken from
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compounds (pure substances) taken from
standard compilations (such as JANAF) as
well as most of the data for those compounds
which have been evaluated / optimized.
The View Data module
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View Data
Click on View Data in the
main FactSage window.
1. Enter the species you wish to view in the database.
In this example, we will scan the FACT slide show compound database for all
species of Ca, Al and/or O.
2. Select the units of
pressure and energy.
3. Select the type
of database.
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5. Click on OK to scan the database.
For database management,
see section 10.
Click on Information to open FactSage Browser
(when available).
4. Select the database
in the drop-down list.
pressure and energy.
of database.
Click on Exit to close View Data.
The List of Compounds
Elements specified Units selected
Number of species
in the database
Name of the database
Menu Bar
(more details on the next slide)
Double-click or press Enter
to view the compound data.
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Location of the database
List of chemical species frame
Total number of species in the database
Status of the database
to view the compound data.
Heat capacity expressions C
p
(T)
The heat capacity expression of solid aluminum between 298K and 1200K is:
C
p
(T) = (45.924818 + 1.56972870 10
-5
T
2
2850.4189 T
-1
0.77191758 T
0.5
- 5945470.3 T
-3
)
[J/molK]
C
p
(T) expressions are stored as polynomials in the C
p
range [T
min
, T
max
] :
Outside the C
p
range:
When T < T
min
, C
p
(T) is extrapolated;
When T > T
max
, C
p
(T) at T
max
is used.
( )
( )
8
1
P i
p i
i
C C T
=
=

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Note that the 2
nd
C
p
expression for the liquid is constant at temperatures above 1200 K.
Different derived thermodynamic functions: H(T), S(T) and G(T)
The basic data DH
298
, S
298
and C
p
(T) can be used to derive the temperature
dependence of the enthalpy, H(T), the entropy, S(T) and, most important, the
Gibbs energy, G(T).
( )
( )
( )
( )
= = +

298
0 298
T T
p p
C T C T
S T dT S T S
T
or dT
T
Absolute S(T) can be calculated from the 3
rd
law:
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Absolute S(T) and H(T) are combined in the Gibbs-Helmholtz equation:
( ) ( )
= +

298
298
T
p
H T DH C T dT
( ) ( ) ( )
= G T H T T S T
Absolute H(T) is given by :
Tabular output for Fe
The allotropic transformation S1 S2 (alpha
gamma) at 1184.81 K with an associated enthalpy
of transformation of (34587.3 - 33574.4) = 1012.9 J
At this temperature G(S1) = G(S2)
(two phases in equilibrium).
Phase transitions S1 S2 S1 L G as T
increases are displayed.
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(two phases in equilibrium).
The allotropic transition reverses at 1667.47 K
where S2 S1 (gamma delta).
The enthalpy of fusion is 13806.9 J at 1810.95 K.
The enthalpy of vaporization to form monatomic Fe(g)
at 1 atm is (482944.2 133371.2) = 349573.0 J at
3135.00 K.
Plotted C
p
data for Fe
View Data uses the
Figure Module to
generate the graphical
output.
Curie temperature =
1043 K
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The Equilib module
Equilib calculates the conditions for multiphase,
multicomponent equilibria, with a wide variety of tabular and
graphical output modes, under a large range of constraints
through Gibbs energy minimization.
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(continued)
The Equilib module
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Click on Equilib in the
main FactSage window.
Gibbs Energy Minimization
( ln )
o
i i i
ideal
gas
o
i i
pure
condensed
phases
G n g RT P
n g
= +
+

Where,

: moles
: gas partial pressure
: mole fraction
: activity coefficient
: standard molar Gibbs energy
i
i
i
i
o
i
n
P
X
g
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1
2
( ln ln )
( ln ln )
o
i i i i
solution
o
i i i i
solution
n g RT X RT
n g RT X RT

+ + +
+ + +
+
+

L
L
: standard molar Gibbs energy
i
g
Equilib determines the
combination of nn
ii
, P P
ii
and X X
ii
which
minimizes the total Gibbs energy
GG of the system.
In the present example the
equilibrium products are an ideal
gas and pure solid compounds
Calculating Homogeneous Gas Phase Equilibria
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Homogeneous Gaseous Equilibria
Reacting HH
2 2
SS with Cl Cl
2 2
Products selection:
ideal ideal gas gas solution phase
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Press
Calculate Calculate
Product T= 1500 K T= 1500 K
and P=2 atm P=2 atm
Drop-down menu for extensive property extensive property
H
2
S + Cl
2
= Results window, FACT Format Output
Mole fraction XX
HCl HCl
= 0.65092
Total pressure PP
total total
= 2.0 atm
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PP
HCl HCl
= XX
HCl HCl
PP
total total
= 1.30184 atm
Selection of FACT Non-Ideal Solutions: FACT-FeLQ. The Menu Window Interface.
full title name:
short description of the complete solution phase:
list of possible components for the current system:
A click in the Fe-liq cell gives (note that all this info appears in the Custom Select
Species window):
Fe-liq steel using M*O associate model of In-Ho Jung, with solutes Ag, Al, B, C, Ca, Ce, Co Cr,
Cu, H, Hf, La, Mn, Mo, Mo, N, Nb, Nd, Ni, O, P, Pb, Pd, S, Si, Sn, Ta, Th, Ti, U, V, W and Zr
Click mouse right button for extended menu on FACT-FeLQ.
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Click mouse right button to custom select species for FACT-FeLQ.
* denotes custom selection not all the species have been selected.
Results Window FACT format output solubility of C in liquid cast iron
The amount of:
Fe is 100.00 g =
93.332 % 107.14 g
Mn is 1.00 g =
0.93332 % 107.14 g
Si is 1.00 g =
0.93332 % 107.14 g
Compositions in the
liquid solution phase
Fe-liq are given in weight
percent (wt. %).
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Graphite saturation
0.93332 % 107.14 g
C is 5.1440 g =
4.8011 % 107.14 g
Compositions of the
solution in mole and
mass fraction
Desulfurizing a steel by CaSi addition. Reactants entry.
Starting composition
of the steel melt
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Note the use of the
variable amount
<A> for the slag.
Calcium silicide
addition
Desulfurizing a steel by CaSi addition, selection of solution phases and final conditions
Summary of the
Reactants window
Solution species
selected
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Final conditions:
<A> = 0.015
T = 1627C
P = 1 atm
and Calculate >>
selected
Desulfurizing a Steel by CaSi Addition. FACT Format Results.
Gas phase,
mainly Ar
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No solid phases
(activity<1)
Two liquid solutions:
liquid steel
slag containing sulfur
Initiating the Phase Diagram module
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Click on Phase Diagram in
the main FactSage window.
Components window preparing a new Phase Diagram: CaO SiO
2
Calculation of the CaO-SiO
2
binary phase diagram T(C) vs. X(SiO
2
)
2Enter the first component, CaO and press the
+ button to add the second component SiO
2
.
1Click on the New button
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All examples shown here are stored in FactSage
- click on: File > Directories> Slide Show Examples
3Press Next >> to go to the Menu window
The FACT Compound and solution databases are selected.
Menu window selection of the compound and solution species
1Select the products to be included in the calculation:
pure solid compound species and the liquid slag phase.
2Right-click to display
the extended menu
on FACT-SLAG.
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4Click in the Variables boxes to open the Variables window
(or click on Variables in the menu bar).
3Select the option possible
2-phase immiscibility
Variables window defining the variables for the phase diagram
1Select a X-Y (rectangular) graph and one composition variable: X(SiO
2
)
Calculation of the CaO-SiO
2
binary phase diagram T(C) vs. X(SiO
2
)
2Press Next >> to define the composition, temperature and pressure.
3Set the Temperature as Y-axis and enter its limits.
4Set the Pressure at 1 atm.
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6Press OK to return to the Menu window.
5Set the composition
[mole fraction X(SiO
2
)] as
X-axis and enter its limits.
Calculation of the phase diagram and graphical output
1Press Calculate>> to calculate the phase diagram.
Note the effect of
the I option: the
miscibility gap is
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2You can point and click to
label the phase diagram.
miscibility gap is
calculated.
See the Figure slide
show for more features
of the Figure module.
CaSiO3(s2) + Ca3Si2O7(s)
Predominance area diagram: Cu-SO
2
-O
2
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Fe-Cr-O
2
Oxygen potential diagram
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CaO-Al
2
O
3
-SiO
2
ternary phase diagram
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Al
2
O
3
-CaO-SiO
2
polythermal projection
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Phase Diagram of a 6-component System Calculated from
Thermodynamic Database
Liquid
Liquid + (Mn,Al)
Liquid + (Mn,Al) + (Mg) + Al
4
MgY
Liquid + (Mn,Al) + (Mg) + Al
3
Y
Liquid + (Mn)
Liquid + (Mg)
Liquid + Al 2Y + (Mg) + (Mn,Al)
(Mg) + (Mn) + Al
2
Y
T
e
m
p
e
r
a
t
u
r
e
(

C
)
600
800
Mg-Al-0.05Ce-0.5Mn-0.1Y-1Zn (wt%)
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(Mg) + Al
4
MgY + (Mn,Al) + Gamma + Al
11
Ce
3
(Mg) + Al
3
Y + (Mn,Al) + Gamma + Al
11
Ce
3
(Mg) + Al
4
MgY + (Mn,Al) + Al
11
Ce
3
Mass pct. Al
T
e
m
p
e
r
a
t
u
r
e
0 4 8 12 16 20
0
200
400
Calculated section of the Fe
2
O
3
-MgO-SiO
2
-O
2
phase diagram
in air at SiO
2
/(MgO+Fe
2
O
3
+SiO
2
) = 20 weight %
L
Oliv+L
Sp+L
Sp+Oliv+L
Sp+Oliv+MW
Muan and Osborn[49]
MW+L
L
Oliv+MW
Oliv+MW+Sp
O
l
i
v
+
S
p
Oliv+Sp+L
O
liv
+
M
W
+
L
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1500
1600
1700
1800
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Oliv+MW+L
Sp+Oliv+MW
Oliv+L
Ambruz et al.[50]
Correia and White[48]
Oliv+MW
Sp+Oliv+MW
Oliv+MW+L
Sp+Oliv+L
Sp+Oliv
O
l
i
v
+
S
p
Sp+L
Sp+Py
S
p
+
T
r
S
p
+
T
r
+
H
e
m
Sp+Py+Tr
1375
1339
1247
Py+Hem
Py+Tr+Hem
weight percent Fe
2
O
3
T
e
m
p
e
r
a
t
u
r
e
,

0 10 20 30 40 50 60 70 80
1200
1300
1400
1500
AZ91 + 0.5Ca + 0.5Sr + 0.5Ce,
Equilibrium cooling
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Liqu#1
Liqu#1
HCP#1
HCP#1 HCP#1
HCP#1
Gama
88.5 Mg + 9 Al + Zn + 0.5 Ca +
01
03
Plotting outputs of Equilib

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Al
11
Ce
3
(s) Al
11
Ce
3
(s)
Al
11
Ce
3
(s)
LC
15
#1 LC
15
#1
LC
15
#1
Gama
D
13 D
13
D
13
T(C)
l
o
g
1
0
(
g
r
a
m
)
200 300 400 500 600 700
-03
-01
Liquid HCP
'Al
12
Mg
17
'
340.74
o
C
0
0.5
1.0
1.5
2.0
Scheil cooling
AZ91 alloy
(0.25 wt.% Mn + 50 ppm Fe + 0.1 wt.% Ce)
Scheil-Gulliver cooling
i.e. no diffusion in solid
phases; full diffusion in
the liquid solution
Final solidification at
340.74C
(102C lower than equ. cooling!)
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'Al
8
Mn
5
' 'Al
11
Mn
4
'
Al
11
Ce
3
Phi
'Al
4
Mn'
CeZn
2
Al
2
Temperature (
o
C)
l
o
g
1
0
(
w
t
.
%
)
200 250 300 350 400 450 500 550 600 650 700
-4.0
-3.5
-3.0
-2.5
-2.0
-1.5
-1.0
-0.5
(102C lower than equ. cooling!)
Al
12
Mg
17
forms at
higher T and in larger
proportion
Alpha-Mg
a
m
o
u
n
t

o
f

e
a
c
h

p
h
a
s
e

(
w
t
%
)
60
70
80
90
100
Mg Dendrite
- AZ31 Alloy
Solidification path calculation
Scheil Cooling (solidification) of AZ31 alloy
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Microstructure of as Microstructure of as--cast AZ31 cast AZ31
Liquid
Mg
17
Al
12
PHI
Temperature,
o
C
a
m
o
u
n
t

o
f

e
a
c
h

p
h
a
s
e

(
w
t
%
)
300 350 400 450 500 550 600 650 700
0
10
20
30
40
50
60
Scheil Cooling calculation
Eutectic
Mg Dendrite
w
e
i
g
h
t

p
e
r
c
e
n
t
30
40
50
(B)
Eutectic
(A)
Mg Dendrite
BB AA
- AZ31 Alloy
Scheil Cooling (solidification) of AZ31 alloy
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Liquid - Al
Liquid - Zn
alpha Mg - Al
alpha Mg - Zn
Temperature,
o
C
w
e
i
g
h
t

p
e
r
c
e
n
t
300 350 400 450 500 550 600 650 700
0
10
20
((A) A)
((B) B)
Compositional change of
dendrites & eutectic area
Solidification software
(extended Scheil cooling)
Scheil cooling + post equilibration of Scheil microstructure
AZ91 alloy (0.25 wt.% Mn)
Tracking
microstructure
constituents
CONS. PHASE TOTAL AMT/gram
1 1 Al8Mn5 5.2241E-04
2 1 HCP 6.4599E+01
2 2 Al8Mn5 2.8231E-01
3 1 HCP 1.5644E+01
3 2 Al11Mn4 1.4638E-01
4 1 HCP 1.7084E+00
4 2 Al4Mn 1.7892E-02
Constituent 1 594.16 to 594.06 C
Liq. -> Al8Mn5
Constituent 2 594.06 to 524.15 C
Liq. -> HCP + Al8Mn5
Constituent 3 524.15 to 447.46 C
Liq. -> HCP + Al11Mn4
Constituent 4 447.46 to 431.74 C
Liq. -> HCP + Al4Mn
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Output :
Solidification
temperature of
340.89C
4 2 Al4Mn 1.7892E-02
5 1 HCP 4.9213E+00
5 2 Al12Mg17 1.1878E+01
5 3 Al4Mn 2.6558E-02
6 1 HCP 1.9669E-01
6 2 Phi 4.0423E-01
6 3 Al4Mn 1.7904E-05
6 4 Al11Mn4 3.8196E-05
7 1 HCP 2.4177E-02
7 2 Tau 3.5706E-02
7 3 Al11Mn4 1.4894E-06
8 1 HCP 4.2084E-02
8 2 MgZn 5.1501E-02
8 3 Tau 2.1364E-02
8 4 Al11Mn4 2.3786E-06
Liq. -> HCP + Al4Mn
Constituent 5 431.74 to 364.34 C
Liq. -> HCP + Al12Mg17 + Al4Mn
Constituent 6 364.34 to 342.66 C
Liq. -> HCP + Phi + Al4Mn + Al11Mn4
Constituent 7 342.66 to 340.89 C
Liq. -> HCP + Tau + Al11Mn4
Constituent 8 340.89 C (isothermal)
Liq. -> HCP + MgZn + Tau + Al11Mn4
A Few Other FactSage Features
Open calculations
Streams
Customized output (XML)
FactOptimal (coming in FactSage 6.2)
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FactOptimal (coming in FactSage 6.2)
How a thermodynamic
database is developed by
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database is developed by
evaluation/optimization
There are many kinds of chemical thermodynamic data for
compounds and solutions:
Calorimetric data:
Heat capacity
Solution calorimetry
Enthalpy of mixing

Vapour pressures
Phase equilibria:
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Phase equilibria:
Solid/liquid/gas
Phase diagrams (T-P-Composition)
Chemical potentials or activities
From electrochemical cells
From phase equilibria (vapour pressures, isopiestic, )

(and so on)
These diverse kinds of data are not independent of each
other, but are related through the GIBBS FUNCTIONS of
the phases.
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the phases.
For each phase (compound or solution):
G = G(T, P, Composition)
( )
( )
,
( " ")
G
T
T
P Composition
H enthalpy or heat
(

=
(

1
( )
p
P
dH
C heat capacity
dT
| |
=
|
\
,
( )
P composition
G
S entropy
T

| |
=
|

\
Then:
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When phases are in equilibrium:

i
(in phase ) =
i
(in phase ) for all components i
=
i
(in phase )
=
(and so on)
, P composition
T
\
, ,
j
i
T P n
G
n
| |

=
|

\
(chemical potential of
component i of a solution)

i
= (where n
i
= moles of i)
Therefore, in developing a database for a
multicomponent chemical system, one assesses and
evaluates ALL the data SIMULTANEOUSLY in order to
obtain an optimal Gibbs function, G(T, P, Composition)
for each phase.
FactSage 55 2010
Montreal
The resultant database is then thermodynamically self-
consistent.
The optimized Gibbs functions are stored in the database
(as sets of parameters).
All thermodynamic properties and phase equilibria can then
be calculated from these functions.
1. A mathematical model for each solution phase based
upon the structure of the solution. The simplest
example:
A "regular" solution in which the molecules of each component are randomly distributed.
( )
( )
( )
1 1 2 2 3 3
1 1 2 2 3 3
12 1 2 23 2 3 31 3 1
ln ln ln
o o o
g molar x g x g x g
RT x x x x x x
x x x x x x
= + + +
+ + + +
+ + + +
L
L
L
where: x
i
= mole fraction of component i
g = Gibbs function of pure component i
FactSage 56 2010
Montreal
g
i
= Gibbs function of pure component i

ij
= empirical parameter of the model
In the present study, we have used more sophisticated models
- Polynomial (Bragg-Williams)

ij
=
k
L
ij
(X
j
X
i
)
k
- "Modified Quasichemical Model" for liquid alloys
- in order to take Short-Range-Ordering into account
- "Compound Energy Formalism" for solid solutions
- in order to take sublattices into account
2. Obtain the model parameters by simultaneous evaluation
of all available data of all kinds (generally for 2- and 3-
component systems.)

12
,
23
,
31
,
3. Store parameters and use models to estimate properties of
N-component phases using 2- and 3-component parameters.
FactSage 57 2010
Montreal
N-component phases using 2- and 3-component parameters.
Mg
Al
Ce

Mg,Ce

Mg,Al

Al,Ce
In our databases, many different models are used such as the
Modified Quasichemical Model which takes short-range-ordering
into account, and the Compound Energy Formalism which takes the
crystallographic information into account. It is important always to
FactSage 58 2010
Montreal
into account, and the Compound Energy Formalism which takes the
crystallographic information into account. It is important always to
use the model which takes into account the actual structure of the
solution. Otherwise, extrapolations and estimates of multicomponent
data from binary and ternary data may be seriously in error.
Some of the data critically evaluated and
used in the modeling of the
SiO Al O CaO FeO Fe O
FactSage 59 2010
Montreal
SiO
2
Al
2
O
3
CaO FeO Fe
2
O
3
system, and comparison with
calculations from the resultant optimized
database.
Calculated Fe-Si-O phase diagram in equilibrium with iron
Slag1 + Slag2
Slag + Cristobalite
Slag + Tridymite
Slag
Zhao et al.
Allen
Schurmann
Schuhman
Bowen
Greig
1371
o
C
1205
o
C
1465
o
C
1670
o
C
1723
o
C
0.97 0.53
0.44
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1400
1600
1800
FactSage 60 2010
Montreal
Olivine + Tridymite
Olivine + Quartz
Wustite + Olivine
Wustite + Slag
1188
o
C
1205
o
C
1187
o
C
867
o
C
0.37 0.22
F
e
2
S
i
O
4
mass SiO
2
/(FeO+SiO
2
)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
800
1000
1200
Calculated Fe-Si-O phase diagram in equilibrium with air
Slag1 + Slag2
Slag + Cristobalite
Slag
Muan
Greig
1672
o
C
1723
o
C
1595
o
C
0.33
0.96
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1600
1700
1800
FactSage 61 2010
Montreal
Slag + Tridymite
Spinel + Tridymite
Hematite + Tridymite
Spinel + Slag
1389
o
C
1444
o
C
1465
o
C
0.17
mass SiO
2
/(Fe
2
O
3
+SiO
2
)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
1300
1400
1500
Calculated Ca-Fe-O phase diagram in equilibrium with iron
Slag
Lime + Slag
Zhao et al.
Abbatista
Allen and Snow
Larson
Takeda
Timucin
1371
o
C
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1400
1600
1800
FactSage 62 2010
Montreal
Lime
Wustite
Ca
2
Fe
2
O
5
+ Wustite
Lime + Ca
2
Fe
2
O
5
Lime+Wustite
C
a
2
F
e
2
O
5
1059
o
C
1125
o
C
0.76
0.16
0.13
0.67
0.72
mass FeO/(CaO+FeO)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
800
1000
1200
Calculated Ca-Fe-O phase diagram in equilibrium with air
Lime + Slag
Slag+Hematite
Slag
Phillips and Muan
Hara
Takeda
+ Spinel
Slag
Ca Fe O + Slag
L
i
m
e
1438
o
C
1443
o
C
1595
o
C
1389
o
C
0.58
0.9
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1300
1400
1500
1600
1700
FactSage 63 2010
Montreal
Lime+Ca
2
Fe
2
O
5
Ca
2
Fe
2
O
5
CaFe
2
O
4
+Hematite
CaFe
4
O
7
Slag+Hematite
C
a
2
F
e
2
O
5
C
a
F
e
2
O
4
+ Hematite
Ca
2
Fe
2
O
5
+ Slag
+ CaFe
2
O
4
C
a
F
e
4
O
7
1157
o
C
1220
o
C
1216
o
C
0.79
mass Fe
2
O
3
/(CaO+Fe
2
O
3
)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
900
1000
1100
1200
Calculated FeO-Al
2
O
3
phase diagram in equilibrium with iron
Slag
Slag + Corundum
Slag + Spinel
Elrefaie
Turnock
Atlas
Fisher and Hoffman
Novokhatskii et al.
Hay et al.
Rosenbakh et al.
Oelsen and Heynert
1335
o
C
1783
o
C
0.43
0.70
2054
o
C
0.48
0.04
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1400
1600
1800
2000
2200
FactSage 64 2010
Montreal
Wustite + Spinel
Spinel + Corundum
S
p
i
n
e
l
0.43
0.04
mole Al
2
O
3
/(FeO+Al
2
O
3
)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
600
800
1000
1200
Calculated Al-Fe-O phase diagram in equilibrium with air
Slag + Corundum
Slag
Spinel
Spinel + Al
2
Fe
2
O
6
Corundum
Spinel + Corundum
Slag + Spinel
Muan and Gee
Richards
Turnock
Atlas
Corundum + Al
2
Fe
2
O
6 Hematite + Al
2
Fe
2
O
6
1318
o
C
1382
o
C
1414
o
C
1703
o
C
0.17
0.87
0.75
0.88
0.48
0.22
2054
o
C
1595
o
C
0.16
0.96
T
e
m
p
e
r
a
t
u
r
e
,

o
C
1400
1600
1800
2000
FactSage 65 2010
Montreal
Hematite
Hematite + Corundum
1318
o
C
0.17
0.87
mole Al
2
O
3
/(Fe
2
O
3
+Al
2
O
3
)
T
e
m
p
e
r
a
t
u
r
e
,

0 0.2 0.4 0.6 0.8 1
600
800
1000
1200
Calculated Al-Fe-O phase diagram at 1500
o
C
Spinel
Corundum + Spinel
C
o
r
u
n
d
u
m
Spinel + Slag
Slag
(
P
O
2
,

a
t
m
)
-6
-4
-2
0
FactSage 66 2010
Montreal
Spinel + Slag
Slag
Corundum + Fe
Spinel + Fe
Mayers
Roiter
Muan and Gee (after Roiter)
Darken and Gurry (after Roiter)
mole Fe/(Al+Fe)
l
o
g
1
0
(
P
0 0.2 0.4 0.6 0.8 1
-14
-12
-10
-8
FeO-Fe
2
O
3
phase diagram
T
,

K
1200
1300
1400
1500
1600
1700
1800
1900
2000
M
a
g
n
e
t
i
t
e
H
e
m
a
t
i
t
e
Wustite
Slag
Fe-liq+Slag
Fe-bcc+Slag
Fe-fcc+Slag
Fe-fcc+Wustite
1702
1801
1667
1644
1818
1863
10
-2
10
-4
10
-6
10
-8
1
10
-4
10
-6
1
10
-2
10
-10
10
-12
10
-6
10
-8
[59]
[57]
[58]
FactSage 67 2010
Montreal
Weight % Fe
2
O
3
0 10 20 30 40 50 60 70 80 90 100
800
900
1000
1100
1200
FeO Fe
2
O
3
827
10
-12
10
-8
10
-10
10
-16
10
-28
10
-24
10
-16
10
-20
[59]
[61]
[63]
[62]
[64]
[65]
[66]
[67]
[60]
FeO-Fe
2
O
3
phase diagram: Selected experimental points and calculated lines
and invariant temperatures. Dashed lines are calculated oxygen isobars (bar).
Fe O System
FactSage 68 2010
Montreal
Oxygen partial pressure for two-phase equilibria
with magnetite in the Fe-O system.
FactSage 69 2010
Montreal
Experimental and calculated oxygen partial pressure over
single-phase magnetite as a function of composition.
Liquidus of the Ca-Fe-Si-O system in equilibrium with iron
0
.
6
0
.
7
0
.
8
0
.
9
0
.
1
0
.
2
0
.
3
0
.
4
SiO
2
Zhao et al.
Allen and Show
SiO
2
Calculated
Bowen et al.
SiO
2
SiO
2
S
l
a
g

+

S
i
O
2
1
6
5
0
o
C
CaSiO
Grl et al.
Temperatures between 1200C and 1650C
FactSage 70 2010
Montreal
0
.
1
0
.
2
0
.
3
0
.
4
0
.
5
0.1 0. 2 0. 3 0. 4 0. 5 0.6 0. 7 0. 8 0. 9
0
.
5
0
.
6
0
.
7
0
.
8
0
.
9
CaO FeO
weight fraction
CaO FeO
weight fraction
CaO FeO
weight fraction
CaO FeO
weight fraction
Slag + Lime
Slag + Ca
2
SiO
4
1
6
5
0
o
C
1
4
0
0
o
C
1
3
0
0
o
C
1
2
0
0
o
C
1
3
0
0
o
C
Slag
Ca
3
SiO
5
Ca
2
SiO
4
Ca
3
Si
2
O
7
CaSiO
3
Fe
2
SiO
4
Liquidus of the Ca-Fe-Si-O system in equilibrium with air
0
.
6
0
.
7
0
.
8
0
.
9
0
.
1
0
.
2
0
.
3
0
.
4
SiO
2
Phillips and Muan
SiO
2
SiO
2
Zhao et al.
Burdick
Zhang et al.
Calculated
CaSiO
Temperatures between 1300C and 1450C
FactSage 71 2010
Montreal
0
.
1
0
.
2
0
.
3
0
.
4
0
.
5
0.1 0. 2 0. 3 0. 4 0. 5 0.6 0. 7 0. 8 0. 9
0
.
5
0
.
6
0
.
7
0
.
8
0
.
9
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
S
l
a
g
1
3
0
0
o
C
1
3
5
0 o
C
Ca
3
SiO
5
Ca
2
SiO
4
Ca
3
Si
2
O
7
CaSiO
3
Ca
2
Fe
2
O
5 CaFe
2
O
4
CaFe
4
O
7
1
4
5
0
o
C
Liquidus of the Al-Ca-Fe-O system in equilibrium with air
0
.
6
0
.
7
0
.
8
0
.
9
0
.
1
0
.
2
0
.
3
0
.
4
Al
2
O
3
Al
2
O
3
Al
2
O
3
Al
2
O
3
Calculated
Dayal and Glasser
Swayze
Newkirk and Thwaite
Al
2
O
3
Al
2
O
3
CaAl
2
O
4
CaAl
4
O
7
CaAl
12
O
19
At 1400C and 1500C
FactSage 72 2010
Montreal
0
.
1
0
.
2
0
.
3
0
.
4
0
.
5
0.1 0. 2 0. 3 0. 4 0. 5 0.6 0. 7 0. 8 0. 9
0
.
5
0
.
6
0
.
7
0
.
8
0
.
9
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
CaO Fe
2
O
3
weight fraction
Slag
1
5
0
0
o
C
1
4
0
0
o
C
1
5
0
0
o
C
Ca
2
Fe
2
O
5
CaFe
2
O
4
CaFe
4
O
7
Ca
3
Al
2
O
6
1
4
0
0
o
C
The FACT OXIDE DATABASE
Components
Major:
(completely evaluated and modeled at all compositions and
temperatures)
Al
2
O
3
CaO FeO Fe
2
O
3
MgO SiO
2

Secondary:
(extensively evaluated, particularly with the major
components, and particularly over composition ranges of
FactSage 73 2010
Montreal
(extensively evaluated, particularly with the major
components, and particularly over composition ranges of
practical importance)
B
2
O
3
CrO Cr
2
O
3
MnO Na
2
O NiO PbO Ti
2
O
3

TiO
2
ZnO ZrO
2

Minor:
(evaluated for some combinations with other components)
As
2
O
3
Cu
2
O K
2
O SnO
The FACT OXIDE DATABASE
Liquid Solution
Modeled for all oxide components
Also: Non-oxide components (in dilute solution)
S, SO
4
, PO
4
, CO
3
, H
2
O, OH, F, Cl, Br, I
FactSage 74 2010
Montreal
S, SO
4
, PO
4
, CO
3
, H
2
O, OH, F, Cl, Br, I
> 150 Solid Stoichiometric Compounds
The FACT Oxide Database
Major Oxide Solid Solutions
Spinel: (Al, Co
2+
, Co
3+
, Cr
2+
, Cr
3+
, Fe
2+
, Fe
3+
, Mg, Ni
2+
, Zn)
[Al, Co
2+
, Co
3+
, Cr
3+
, Fe
2+
, Fe
3+
, Mg, Ni
2+
, Zn, ]
2
O
4
Pyroxenes: (Ca, Fe
2+
, Mg)
M
2
(Fe
2+
, Fe
3+
, Mg, Al )
M
1
(Fe
3+
, Al, Si)
B
Si
A
O
6
Olivine: (Ca, Fe
2+
, Mg, Mn, Ni, Co, Zn) [Ca, Fe
2+
, Mg, Mn, Ni, Co, Zn] SiO
4
Melilite: (Ca)
2
[Mg, Fe
2+
, Fe
3+
, Al, Zn] {Fe
3+
, Al, Si}
2
O
7
Monoxide: CaO - MgO - MnO - CoO - NiO - FeO
(+ Fe O - Al O - ZnO - Cr O )
FactSage 75 2010
Montreal
(+ Fe
2
O
3
- Al
2
O
3
- ZnO - Cr
2
O
3
)
-Ca
2
SiO
4
: -Ca
2
SiO
4
( + Fe
2
SiO
4
, Mg
2
SiO
4
, Mn
2
SiO
4
)
-Ca
2
SiO
4
: -Ca
2
SiO
4
( + Fe
2
SiO
4
, Mg
2
SiO
4
, Mn
2
SiO
4
, Pb
2
SiO
4
, Zn
2
SiO
4
)
Wollastonite: CaSiO
3
( + FeSiO
3
, MgSiO
3
, MnSiO
3
)
Corundum: Al
2
O
3
- Cr
2
O
3
- Fe
2
O
3
Ilmenite: (Fe
2+
, Mg, Mn, Ti
3+
) (Ti
4+
, Ti
3+
)O
3
Pseudobrookite: (Fe
2+
, Mg, Mn, Ti
3+
) (Ti
4+
, Ti
3+
)
2
O
5
26 other solid solutions
Summary of the FactSage Databases and their contents
Go to the FactSage main window, or to
www.factsage.com and click on
Documentation
FactSage 76 2010
Montreal
Corresponding Coupled Compound and
Solution Databases
There are several FactSage-accessible solution databases
such as FToxid, FTsalt, FTlite, FSstel, SGnobl, etc. (see
Summary of Databases for a complete listing), each
containing data for a group of systems (oxides, salts, light
metals, steel, noble metals, etc.)
For each of these solution databases, there is a corresponding
FactSage 77 2010
Montreal
For each of these solution databases, there is a corresponding
coupled pure compound database which contains data for all
stoichiometric solid compounds which have been optimized to
be thermodynamically consistent with the data in the
corresponding solution database. If you select a solution from,
for example, the FToxid solution database, and a compound
from the corresponding coupled FToxid compound database,
you are assured of thermodynamic consistency because the
two data sets were obtained by simultaneous
evaluation/optimization.