FactSage Overview

8/22/2019 FactSage Overview

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FactSage Overview

FactSage 1 2010Montreal


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Several software/database packages with applications

in materials science have been developed over the last 30years.

These packages all contain large critically evaluateddatabases for thousands of compounds and hundreds ofsolution phases, as well as user interfaces of varying


- .

HSC Chemistry

MTS-NPL

Thermo-Calc

Thermodata

FactSage


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Thermochemical databases contain parameters giving theGibbs 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, Cp, , etc.) can be calculated by taking the

appropriate derivatives of the G functions.


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.


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Calculated Phase Diagram Section in a 4-component System

Liquid

Mg(HCP) + LiquidMg(HCP)Mg(HCP) + Mn(CBCC)

Mg(HCP) + Mn(CBCC) + CeMg12

Mg(HCP) + Mg24

Y5

+ Mn(CBCC)

Mg - 1Mn - 0.2Ce - xY

ure(C)

600

800


Mg(HCP) + Mn(CBCC) + Mg 24Y5 + CeMg 12

4wt%Y

Mass pct Y

Temperat

0 5 10 15 200

200Precipitation of Mn(CBCC)

Precipitation of CeMg12Precipitation of Mg24Y5


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Input to Calculate the Previous Phase Diagram inFactSage



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Phase DiagramInput 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 fromThermodynamic Database

Liquid

Liquid + (Mn,Al)

Liquid + (Mn,Al) + (Mg) + Al4MgY

Liquid + (Mn,Al) + (Mg) + Al3Y

Liquid + (Mn)Liquid + (Mg)

Liquid + Al2Y + (Mg) + (Mn,Al)

(Mg) + (Mn) + Al2Y

re(C)

600

800Mg-Al-0.05Ce-0.5Mn-0.1Y-1Zn (wt%)


(Mg) + Al4MgY + (Mn,Al) + Gamma + Al

11Ce

3

(Mg) + Al3Y + (Mn,Al) + Gamma + Al

11Ce

3

(Mg) + Al 4MgY + (Mn,Al) + Al 11Ce3

Mass pct. Al

Tempera

t

0 4 8 12 16 200

200

400


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The thermodynamic database can be used along with the Gibbsenergy minimization software of FactSageto

calculate any phase diagram sectionisothermal, isoplethal, etc.

calculate cooling paths of alloys(Equilibrium, Scheil-Gulliver, etc.)


( estimation of amounts and composition of microstructural constituents)

calculate heat evolution during cooling, etc.

The thermodynamic database permits calculation of the drivingforce for diffusion, precipitation kinetics, etc. and can be coupledto software for phase field modeling and other kinetic modeling.


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Merits of Using Thermodynamic Calculations in

Alloy and Process Design

Reduce Time/Cost/Manpower by effective searching foroptimal conditions, compositions, etc. through


ermo ynam c ca cu a ons. Eliminate Trial and Error Approach.

Calculations are rapid.

Does not require expert knowledge of thermodynamics.


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How FactSageThermodynamic

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


.

3. Use models and database to estimate properties ofmulticomponent systems.

4. Calculate thermodynamic properties and phase

equilibria by Gibbs energy minimization.5. Dissemination to academic and industrial communities

via the FactSagesystem.


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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 asfunctions of composition as well as of T and P.

As well as the public FactSage databases, users

may create their own private compound andsolution databases.


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The FACT FS53 Compound Database

As well as the many FactSage databaseswhich have been developed by

evaluation/optimization of primary data fromthe literature, the FactSage compounddatabase FS53 contains data for over 4500


compoun s pure su stances ta en romstandard compilations (such as JANAF) aswell as most of the data for those compounds

which have been evaluated / optimized.


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The View Datamodule

FactSage 15 2010MontrealView Data

Click on View Datain themain FactSagewindow.


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1. Enter the species you wish to view in the database.

In this example, we will scan the FACT slide show compound database for allspecies of Ca, Al and/or O.

2. Select the units of 3. Select the type


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 databasein the drop-down list.

pressure an energy. .

Click on Exit to close View Data.


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The List of CompoundsElements specified Units selected

Number of speciesin the database

Name of the database

Menu Bar(more details on the next slide)

Double-click or press Enterto view the com ound data.


Location of the database

List of chemical species frame

Total number of species in the database

Status of the database


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Heat capacity expressions Cp(T)

The heat capacity expression of solid aluminum between 298K and 1200K is:Cp(T) = (45.924818 + 1.56972870 10

-5 T2 2850.4189 T-1 0.77191758 T0.5 - 5945470.3 T-3)[J/molK]

Cp(T) expressions are stored as polynomials in the Cp range [Tmin, Tmax] :

Outside the Cp range: When T < Tmin, Cp(T) is extrapolated;

When T > Tmax, Cp(T) at Tmax is used.

( )

( )8

1

P i

p i

i

C C T=

=


Note that the 2nd Cp expression for the liquid is constant at temperatures above 1200 K.


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Different derived thermodynamic functions: H(T), S(T) and G(T)

The basic data DH298, S298 and Cp(T) can be used to derive the temperaturedependence of the enthalpy, H(T), the entropy, S(T) and, most important, theGibbs energy, G(T).

( )( )

( )( )

= = + 2980 298

T Tp p

C T C T S T dT S T S

Tor dT

T

Absolute S(T) can be calculated from the 3rd law:


Absolute S(T) and H(T) are combined in the Gibbs-Helmholtz equation:

( ) ( )= + 298298

T

pH T DH C T dT

( ) ( ) ( )= G T H T T S T

Absolute H(T) is given by :


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Tabular output for Fe

The allotropic transformation S1

S2 (alpha

gamma) at 1184.81 K with an associated enthalpyof transformation of (34587.3 - 33574.4) = 1012.9 J

At this temperature G(S1) = G(S2)

Phase transitions S1S2S1LG as Tincreases are displayed.


wo p ases n equ r um .

The allotropic transition reverses at 1667.47 Kwhere 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 at3135.00 K.


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Plotted Cp data for FeView Data uses the

Figure Module togenerate the graphicaloutput.

Curie temperature =1043 K



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The Equilibmodule

Equilibcalculates the conditions for multiphase,

multicomponent equilibria, with a wide variety of tabular andgraphical output modes, under a large range of constraintsthrough Gibbs energy minimization.


(continued)


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The Equilibmodule


Click on Equilibin themain FactSagewindow.


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Gibbs Energy Minimization

( ln )oi i iidealgas

oi i

purecondensed

phases

G n g RT P

n g

= +

+

Where,

: moles

: gas partial pressure: mole fraction

: activity coefficient

: standard molar Gibbs ener

i

i

i

i

o

n

PX


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

Equilibdetermines thecombination of nnii, PPiiand XXiiwhichminimizes the total Gibbs energy

GGof the system.

In the present example theequilibrium products are an idealgas and pure solid compounds


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Calculating Homogeneous Gas Phase Equilibria



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Homogeneous Gaseous Equilibria

Reacting HH22SS with ClCl22

Products selection:idealideal gasgas solution phase


Press

CalculateCalculate

Product T= 1500 KT= 1500 K

and P=2 atmP=2 atm

Drop-down menu forextensive propertyextensive property


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H2S + Cl2 = Results window, FACTFormat Output

Mole fraction XXHClHCl = 0.65092

Total pressure PPtotaltotal = 2.0 atm


PPHClHCl = XXHClHCl PPtotaltotal = 1.30184 atm


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Selection of FACTNon-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.


Click mouse right button to custom select species for FACT-FeLQ.

* denotes custom selection not all the species have been selected.

C C


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Results Window FACTformat 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 =

Compositions in the

liquid solution phaseFe-liq are given in weightpercent (wt. %).


Graphite saturation

. .

C is 5.1440 g =4.8011 % 107.14 g

Compositions of thesolution in mole and

mass fraction

D lf i i l b C Si ddi i R


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Desulfurizing a steel by CaSi addition. Reactants entry.

Starting compositionof the steel melt


Note the use of the

variable amount for the slag.

Calcium silicideaddition

D lf i i t l b C Si dditi l ti f l ti h d fi l diti


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Desulfurizing a steel by CaSi addition, selection of solution phases and final conditions

Summary of theReactants window

Solution speciesselected


Final conditions:

= 0.015 T = 1627C P = 1 atmand Calculate >>

D lf i i St l b C Si Additi FACT F t R lt


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Desulfurizing a Steel by CaSi Addition. FACTFormat Results.

Gas phase,mainly Ar


No solid phases(activity


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Initiating the Phase Diagrammodule


Click on Phase Diagramin

the main FactSagewindow.

Components window preparing a new Phase Diagram: CaO SiO


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Components window preparing a new Phase Diagram: CaO SiO2

Calculation of the CaO-SiO2 binary phase diagram T(C) vs. X(SiO2)

2Enter the first component, CaO and press the+ button to add the second component SiO2.

1Click on the New button


All examples shown here are stored in FactSage- click on: File > Directories > Slide Show Examples

3Press Next >> to go to the Menu window

The FACTCompound and solution databases are selected.

Menu window selection of the compound and solution species


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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 menuon FACT-SLAG.


4Click in the Variables boxes to open the Variables window(or click on Variables in the menu bar).

3Select the option possible2-phase immiscibility

Variables window defining the variables for the phase diagram


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Variables window defining the variables for the phase diagram

1Select a X-Y (rectangular) graph and one composition variable: X(SiO2)

Calculation of the CaO-SiO2 binary phase diagram T(C) vs. X(SiO2)

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.


6Press OK to return to the Menu window.

5Set the composition

[mole fraction X(SiO2)] asX-axis and enter its limits.

C l l ti f th h di d hi l t t


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Calculation of the phase diagram and graphical output1Press Calculate>> to calculate the phase diagram.

Note the effect of

the I option: themiscibility gap is


2You can point and click tolabel the phase diagram.

calculated.

See the Figureslideshow for more featuresof the Figuremodule.

CaSiO3(s2) + Ca3Si2O7(s)

P d i di C SO O


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Predominance area diagram: Cu-SO2-O2


Fe-Cr-O Oxygen potential diagram


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Fe-Cr-O2 Oxygen potential diagram


C O Al O SiO t h di


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CaO-Al2O3-SiO2 ternary phase diagram


Al O C O SiO l th l j ti


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Al2O3-CaO-SiO2 polythermal projection


Phase Diagram of a 6-component System Calculated from


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Phase Diagram of a 6 component System Calculated fromThermodynamic Database

Liquid

Liquid + (Mn,Al)

Liquid + (Mn,Al) + (Mg) + Al4MgY

Liquid + (Mn,Al) + (Mg) + Al3Y

Liquid + (Mn)Liquid + (Mg)

Liquid + Al2Y + (Mg) + (Mn,Al)

(Mg) + (Mn) + Al2Y

re(C)

600

800Mg-Al-0.05Ce-0.5Mn-0.1Y-1Zn (wt%)


(Mg) + Al4MgY + (Mn,Al) + Gamma + Al

11Ce

3

(Mg) + Al3Y + (Mn,Al) + Gamma + Al

11Ce

3

(Mg) + Al 4MgY + (Mn,Al) + Al 11Ce3

Mass pct. Al

Temper

at

0 4 8 12 16 200

200

400

C l l t d ti f th F O M O SiO O h di


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Calculated section of the Fe2O3-MgO-SiO2-O2 phase diagram

in air at SiO2/(MgO+Fe2O3+SiO2) = 20 weight %

LOliv+LSp+LSp+Oliv+LSp+Oliv+MW

Muan and Osborn[49]MW+L L

Oliv+MW

Oliv+MW+Spiv+Sp

Oliv+Sp+L

Oliv+MW+L

ature,

oC

1600

1700

1800


Oliv+MW+LSp+Oliv+MWOliv+L

Ambruz et al.[50]

Correia and White[48]Oliv+MWSp+Oliv+MWOliv+MW+L

Sp+Oliv+LSp+Oliv

Ol

Sp+L

Sp+Py

Sp+Tr

Sp+Tr+Hem

Sp+Py+Tr

1375

1339

1247

Py+Hem Py+Tr+Hem

weight percent Fe2O3

Tem

per

0 10 20 30 40 50 60 70 80

1200

1300

1400

AZ91 0 5C 0 5S 0 5C


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AZ91 + 0.5Ca + 0.5Sr + 0.5Ce,

Equilibrium cooling



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Liqu#1

Liqu#1HCP#1 HCP#1 HCP#1HCP#1

88.5 Mg + 9 Al + Zn + 0.5 Ca +

01

03

Plotting outputs of Equilib


Al11Ce3(s) Al11Ce3(s) Al11Ce3(s)LC15#1 LC15#1 LC15#1

ama

D13 D13 D13

T(C)

log10(gram

)

200 300 400 500 600 700

-03

-01

Scheil cooling


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LiquidHCP

'Al12Mg17'

340.74oC

0

0.5

1.0

1.5

2.0

g

AZ91 alloy(0.25 wt.% Mn + 50 ppm Fe + 0.1 wt.% Ce)

Scheil-Gulliver cooling

i.e. nodiffusion in solidphases; full diffusion in

the liquid solution

Final solidification at340.74C


'Al8Mn5''Al11Mn4'

Al11Ce3

Phi

'Al4Mn'

CeZn2Al2

Temperature (oC)

log10

(wt.%)

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!)

Al12Mg17 forms athigher T and in largerproportion

Scheil Cooling (solidification) of AZ31 alloy


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Alpha-Mg

ase(wt%)

60

70

80

90

100

- AZ31 Alloy

Solidification path calculation


Microstructure of asMicrostructure of as--cast AZ31cast AZ31

Liquid

Mg17Al12PHI

Temperature,o

C

amountofe

achph

300 350 400 450 500 550 600 650 700

0

10

20

30

40

50

Scheil Cooling calculation

Eutectic g en r e

Scheil Cooling (solidification) of AZ31 alloy


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cent

30

40

50

(B)Eutectic

(A)

Mg Dendrite

BB AA

- AZ31 Alloy


Liquid - Al

Liquid - Zn

alpha Mg - Al

alpha Mg - Zn

Temperature, oC

weig

htpe

300 350 400 450 500 550 600 650 700

0

10

20

((A)A)

((B)B)Compositional change ofdendrites & eutectic area

Solidification software


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Solidification software(extended Scheil cooling)

Scheil cooling + post equilibration of Scheil microstructure AZ91 alloy (0.25 wt.% Mn)

Trackingmicrostructureconstituents

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


Liq. -> HCP + Al8Mn5


Liq. -> HCP + Al11Mn4


->


Output :

Solidificationtemperature of340.89C

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 + Al12Mg17 + Al4Mn


Liq. -> HCP + Phi + Al4Mn + Al11Mn4


Liq. -> HCP + Tau + Al11Mn4

Constituent 8 340.89 C (isothermal)

Liq. -> HCP + MgZn + Tau + Al11Mn4

A Few Other FactSage Features


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Open calculations

Streams

Customized output (XML)



51/77

How a thermodynamic


evaluation/optimization


52/77

There are many kinds of chemical thermodynamic data for

compounds and solutions: Calorimetric data:

Heat capacity

Solution calorimetry

Enthalpy of mixing

Vapour pressures


Solid/liquid/gas Phase diagrams (T-P-Composition)

Chemical potentials or activities

From electrochemical cells

From phase equilibria (vapour pressures, isopiestic, )

(and so on)


53/77

These diverse kinds of data are not independent of eachother, but are related through the GIBBS FUNCTIONS of


.

For each phase (compound or solution):G = G(T, P, Composition)


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( )

( ),

( " ")

GT

T P CompositionH enthalpy or heat

= 1

( )p

P

dHC heat capacity

dT

=

( )G

S entropyT

=

Then:


When phases are in equilibrium:i (in phase ) = i (in phase ) for all components i= i (in phase )=

(and so on)

,compos on

, , ji T P n

G

n

=

(chemical potential of

component i of a solution)i= (where ni = moles of i)


55/77

Therefore, in developing a database for amulticomponent chemical system, one assesses and

evaluates ALL the data SIMULTANEOUSLY in order toobtain an optimal Gibbs function, G(T, P, Composition)for each phase.


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 thenbe calculated from these functions.

1 A mathematical model for each solution phase based


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1. A mathematical model for each solution phase based

upon the structure of the solution. The simplestexample: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 og molar x g x g x g

RT x x x x x x

x x x x x x

= + + +

+ + + ++ + + +

L

L

L

where: xi = mole fraction of component i


gi = 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 Lij (Xj Xi)

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


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2. Obtain the model parameters by simultaneous evaluationof 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


-componen p ases us ng - an -componen parame ers.

Mg

Al Ce

Mg,CeMg,Al

Al,Ce


58/77

In our databases, many different models are used such as theModified Quasichemical Model which takes short-range-orderinginto account, and the Com ound Ener Formalism which takes the


crystallographic information into account. It is important always to

use the model which takes into account the actual structure of thesolution. Otherwise, extrapolations and estimates of multicomponentdata from binary and ternary data may be seriously in error.


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Some of the data critically evaluated andused in the modeling of the


2

2 3 a e e

2 3system, and comparison withcalculations from the resultant optimized

database.

Calculated Fe-Si-O phase diagram in equilibrium with iron1800


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Slag1 + Slag2

Slag + Cristobalite

Slag + TridymiteSlag

Zhao et al.

Allen

Schurmann

Schuhman

Bowen

Greig

1371oC

1465oC

1670oC 1723

o

C

0.970.53

0.44

erature,

oC1400

1600

1800


Olivine + Tridymite

Olivine + Quartz

Wustite + Olivine

Wustite + Slag

1188oC

1205 C1187

oC

867oC

0.370.22

F

e2SiO4

mass SiO2/(FeO+SiO2)

Te

mp

0 0.2 0.4 0.6 0.8 1

800

1000

1200

Calculated Fe-Si-O phase diagram in equilibrium with air


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Slag1 + Slag2

Slag + Cristobalite

Slag

Muan

Greig

1672oC

1723oC

1595oC

0.330.96

rature,

C1600

1700


Slag + Tridymite

Spinel + Tridymite

Hematite + Tridymite

Spinel + Slag

1389oC

1444oC

1465oC

0.17

mass SiO2/(Fe2O3+SiO2)

Tem

pe

0 0.2 0.4 0.6 0.8 1

1300

1400

1500

Calculated Ca-Fe-O phase diagram in equilibrium with iron1800


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Slag

Lime + Slag

Zhao et al.

Abbatista

Allen and Snow

Larson

Takeda

Timucin

1371oC

rature,

oC1400

1600

1800


Lime

Wustite

Ca2Fe2O5 + WustiteLime + Ca2Fe2O5

Lime+Wustite

Ca2Fe

2O5

1059oC

1125oC

0.760.16

0.13

0.67

0.72

mass FeO/(CaO+FeO)

Tempe

0 0.2 0.4 0.6 0.8 1

800

1000

1200

Calculated Ca-Fe-O phase diagram in equilibrium with air1700


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Lime + Slag

Sla +Hematite

Slag

Phillips and MuanHaraTakeda

+ Spinel

Slag

Lime 1438

oC

1443oC

1595oC

1389oC

0.580.9

rature,

oC

1300

1400

1500

1600

1700


Lime+Ca2Fe2O5

Ca2Fe2O5

CaFe2O4+Hematite

CaFe4O7

Ca2Fe2O5

CaFe2O4

+ Hematite

a2 e2 5 + ag

+ CaFe2O4

CaFe4O

7

1157oC

1220oC

1216oC 0.79

mass Fe2O3/(CaO+Fe2O3)

Temp

0 0.2 0.4 0.6 0.8 1

900

1000

1100

1200

Calculated FeO-Al2O3 phase diagram in equilibrium with iron

2200


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Slag

Slag + Corundum

Slag + Spinel

ElrefaieTurnockAtlas

Fisher and HoffmanNovokhatskii et al.

Hay et al.Rosenbakh et al.

Oelsen and Heynert

1335oC

1783oC

0.43

0.70

2054o

C

0.48

rature,C

1400

1600

1800

2000


Wustite + SpinelSpinel + Corundum

Spinel

0.04

mole Al2O3/(FeO+Al2O3)

Te

mp

0 0.2 0.4 0.6 0.8 1

600

800

1000

1200

Calculated Al-Fe-O phase diagram in equilibrium with air

M d G 2054oC


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Slag + Corundum

Slag

Spinel

Spinel + Al2Fe2O6Corundum

Spinel + Corundum

Slag + Spinel

Muan and GeeRichardsTurnockAtlas

Corundum + Al2Fe2O6Hematite + Al2Fe2O6o

1382oC

1414oC

1703oC

0.75

0.88

0.48

0.22

2054 C

1595o

C

0.16

0.96

rature,

oC

1400

1600

1800

2000


Hematite

Hematite + Corundum

. .

mole Al2O3/(Fe2O3+Al2O3)

Te

mp

0 0.2 0.4 0.6 0.8 1

600

800

1000

1200

Calculated Al-Fe-O phase diagram at 1500oC0


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Spinel

Corundum + Spinel

Corund

um

Spinel + Slag SlaPO2,atm)

-6

-4

-2


Corundum + Fe

Spinel + Fe

MayersRoiterMuan and Gee (after Roiter)

Darken and Gurry (after Roiter)

mole Fe/(Al+Fe)

lo

g10

(

0 0.2 0.4 0.6 0.8 1

-14

-12

-10

-8

FeO-Fe2O3 phase diagram2000

10-2

10-4 1


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T,

K

1300

1400

1500

1600

1700

1800

1900

Magnetite

Hematite

Wustite

SlagFe-liq+Slag

Fe-bcc+Slag

Fe-fcc+Slag

Fe-fcc+Wustite

1702

1801

1667

1644

1818

1863

10

10-6

10-8

10-4

10-6

1

10-2

10-10

10-12

10-6

10-8

[57]

[58]


Weight % Fe2O

3

0 10 20 30 40 50 60 70 80 90 100

800

900

1000

1100

FeO Fe2O

3

827

10-12

10-8

10-10

10-16

10-28

10-24

10-16

10-20

[61]

[63][62]

[64]

[65]

[66]

[67]

[60]

FeO-Fe2O3 phase diagram: Selected experimental points and calculated linesand invariant temperatures. Dashed lines are calculated oxygen isobars (bar).

Fe O System


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Oxygen partial pressure for two-phase equilibria

with magnetite in the Fe-O system.


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Experimental and calculated oxygen partial pressure oversingle-phase magnetite as a function of composition.

Liquidus of the Ca-Fe-Si-O system in equilibrium with iron


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0.6

0.7

0.8

0.9

0.1

0.2

0.3

0.4

SiO2

Zhao et al.

Allen and Show

SiO2

Calculated

Bowen et al.

SiO2

SiO2

Slag+SiO21650oC

Grl et al.

Temperatures between 1200C and 1650C


0.1

0.2

0.3

0.4

0.5

0.10.20.30.40.50.60.70.80.9

0.5

0.6

0.7

0.8

0.9

CaO FeO weight fraction




Slag + Lime

Slag + Ca2SiO4

1650oC

1400 oC

1300 oC

1200o

C

1300o

C

Slag

Ca 3SiO 5

Ca2SiO 4

Ca 3Si2O7

3

Fe 2SiO 4

Liquidus of the Ca-Fe-Si-O system in equilibrium with air


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0.6

0.7

0.8

0.9

0.1

0.2

0.3

0.4

SiO2

Phillips and Muan

SiO2

SiO2

Zhao et al.

Burdick

Zhang et al.

Calculated

Temperatures between 1300C and 1450C


0.1

0.2

0.3

0.4

0.5

0.10.20.30.40.50.60.70.80.9

0.5

0.6

0.7

0.8

0.9

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

Sla

g

1300oC

1350oC

Ca 3SiO5

Ca 2SiO4

Ca 3Si2O7

3

Ca 2Fe2O5 CaFe2O4 CaFe4O7

1450 oC

Liquidus of the Al-Ca-Fe-O system in equilibrium with air


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0.6

0.7

0.8

0.9

0.1

0.2

0.3

0.4

Al2

O3

Al2

O3

Al2

O3

Al2

O3

Calculated

Dayal and Glasser

Swayze

Newkirk and Thwaite

Al2

O3

Al2

O3

CaAl2O4

CaAl4O7

CaAl12O19

At 1400C and 1500C


0.1

0.2

0.3

0.4

0.5

0.10.20.30.40.50.60.70.80.9

0.5

0.6

0.7

0.8

0.9

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

CaO Fe 2

O3weight fraction

Slag1500 oC

1400 oC

1500oC

Ca2Fe 2O5CaFe 2O4 CaFe4O7

Ca3Al2O6

1400 oC

The FACT OXIDE DATABASE

Components


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Components

Major:(completely evaluated and modeled at all compositions andtemperatures)Al2O3 CaO FeO Fe2O3 MgO SiO2

Secondary:extensivel evaluated, articularl with the ma or


components, and particularly over composition ranges of

practical importance)B2O3 CrO Cr2O3 MnO Na2O NiO PbO Ti2O3TiO2 ZnO ZrO2

Minor:

(evaluated for some combinations with other components)As2O3 Cu2O K2O SnO

The FACT OXIDE DATABASE


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Liquid Solution

Modeled for all oxide components

Also: Non-oxide components (in dilute solution)

S SO PO CO H O OH F Cl Br I


> 150 Solid Stoichiometric Compounds

The FACT Oxide Database


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Major Oxide Solid Solutions

Spinel: (Al, Co2+, Co3+, Cr2+, Cr3+, Fe2+, Fe3+, Mg, Ni2+, Zn)

[Al, Co2+, Co3+, Cr3+, Fe2+, Fe3+, Mg, Ni2+, Zn, ]2 O4

Pyroxenes: (Ca, Fe2+, Mg)M2 (Fe2+, Fe3+, Mg, Al )

M1 (Fe3+, Al, Si)B SiA O6

Olivine: (Ca, Fe2+, Mg, Mn, Ni, Co, Zn) [Ca, Fe2+, Mg, Mn, Ni, Co, Zn] SiO4

Melilite: (Ca)2 [Mg, Fe2+, Fe3+, Al, Zn] {Fe3+, Al, Si}2O7

Monoxide: CaO - MgO - MnO - CoO - NiO - FeO


(+ Fe2O3 - Al2O3 - ZnO - Cr 2O3)

-Ca2SiO4: -Ca2SiO4 ( + Fe2SiO4, Mg2SiO4, Mn2SiO4) -Ca2SiO4: -Ca2SiO4 ( + Fe2SiO4, Mg2SiO4, Mn2SiO4 , Pb2SiO4 , Zn2SiO4)

Wollastonite: CaSiO3 ( + FeSiO3, MgSiO3, MnSiO3)

Corundum: Al2O3 - Cr2O3 - Fe2O3

Ilmenite: (Fe2+

, Mg, Mn, Ti3+

) (Ti4+

, Ti3+

)O3 Pseudobrookite: (Fe2+, Mg, Mn, Ti3+) (Ti4+, Ti3+)2O5

26 other solid solutions

Summary of the FactSage Databases and their contents


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Go to the FactSage main window, or towww.factsage.com and click onDocumentation


Corresponding Coupled Compound andSolution Databases


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There are several FactSage-accessible solution databasessuch as FToxid, FTsalt, FTlite, FSstel, SGnobl, etc. (seeSummary of Databases for a complete listing), eachcontaining data for a group of systems (oxides, salts, light

metals, steel, noble metals, etc.)

For each of these solution databases there is a corres ondin


coupled pure compound database which contains data for all

stoichiometric solid compounds which have been optimized tobe thermodynamically consistent with the data in thecorresponding 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 thetwo data sets were obtained by simultaneousevaluation/optimization.

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