Demonstration1

1
FactSage The Integrated Thermodynamic Databank
System

• FactSage accesses various pure substances and
  solution databases on slags, ceramics, salts,
  mattes, alloys, aqueous solution, etc. With
  FactSage you can perform a multitude of
  thermochemical calculations and produce a variety
  of tables, spreadsheets and figures of interest
  to chemical and physical metallurgists, chemical
  engineers, corrosion engineers, inorganic
  chemists, geochemists, ceramists,
  electrochemists, environmentalists, and so on.

2
FactSage Demonstration
Click on Slide Show for a PowerPoint presentation.
Sample input for the FactSage programs good for
teaching and getting started.
Click on General for answers to your frequently
asked questions (FAQ) and more.
FactSage documentation, database documentation,
frequently asked questions, our phone numbers,
adresses, e-mails, web sites, etc.
3
Databases frame

• Databases
• In FactSage there are two types of thermochemical
  databases
• compound (i.e. pure substances) databases
• Compound databases are for stoichiometric pure
  substances and include data for DH(formation), S,
  Cp(T), magnetic coefficients, molar volumes,
  expansivities(T) and compressibilities(P,T).
• and real solution databases
• Solution data are for alloys, aqueous solutions,
  ceramics, salts, mattes, slags etc.
• Data are stored as G functions for the phase
  constituents and GE parameters of mixing between
  the phase constituents. FactSage supports 14
  different solution models.
• Modules
• View Data
• lists the compounds and displays their data.
• lists the solution phases.
• Compound - enter pure substances data in your
  own compound databases
• Solution - enter non-ideal mixing properties in
  your own solution database
• The next slides show the View Data module
  accessing the demonstration databases. Detailed
  examples are given in the complete Slide Shows.

4
View Data Module
1 Click on View Data in the main FactSage window.
Examine stored compound data (Cp(T), H, S, G,
etc.) and list the solutions.

• The View Data module is used to inspect the
  contents of the pure substances and solution
  databases.

5
View Data listing the compounds
2 Select Compound data type, DEM1 database, ALL
compound.
3 Double-click on Cu to view its data.
6
View Data Thermodynamic data of Cu Phases and
Cp
There are 2 temperature ranges for Cu (liq)
each has its own CP expression.
The heat capacity expression of solid copper
between 298 K and 1100K is Cp(T) 33.5575315 -
9.13164780 10-3 T 212626.807 T-2
6.86736674 10-6 T2 - 2799.24538 T-1 (J/molK)
7
View Data Cp Table Output
8
View Data listing the solutions
1 Click on File gt New in the main View Data
window.
2 Select Solution data type, DEM3
database,e-l-e-m-e-n-t-s Fe-Si-S-O.
List of the solution datasets
9
Calculate Modules

• The Calculate Modules access the databases and
  enable you to perform a wide variety of
  thermochemical calculations and produce various
  tables, spreadsheets and figures.
• Modules
• Reaction - calculate the thermochemical
  properties of a species or chemical reaction
• Predom - calculate and plot isothermal 1-, 2- and
  3-metal predominance area diagrams using compound
  databases
• EpH - calculate and plot 1-, 2- and 3-metal Eph
  (Pourbaix) diagrams using compound databases
• Equilib - Gibbs energy minimization module
  featuring ChemSage for treating complex
  heterogeneous equilibrium using compound and
  solution databases - our most popular program
• Phase Diagram - calculate and plot phase diagrams
  using compound and solution databases - also very
  popular
• Optimize - optimization of thermodynamic and
  phase diagram data
• The next slides briefly show the Reaction,
  Predom, Equilib and Phase Diagram modules.
  Detailed examples are given in the complete Slide
  Shows.

10
Reaction Module
1 Click on Reaction in the main FactSage window.
Calculate the thermochemical properties of a
species or chemical reaction.

• Use the Reaction Module to calculate
  thermochemical properties of a species, or to
  calculate isothermal standard or non-standard
  state reaction, or to generate non-isothermal
  property balances.
• Reaction accesses the compound databases.

11
Reaction accessing the demonstration examples
2 Click on Directories In the File menu of the
Reactants-Reaction window.
3 Select a Demonstration Examples series to list
the files available and a brief description of
their contents.
4 Double-Click to open the selected file.
12
Reaction Reactants Window
Add a Product
Reaction has two windows Reactants and Table
Add a Reactant
Open
New Reaction
Entry of reactant species
Compound databases available
Go to the Table window
13
Reaction Table Window
Open
Save
New Reaction
Stop Calculation
Summary of the Reactants window entry
A multiple entry for T min, max and step. This
results in the computation of the transition
temperatures.
Return to the Reactants window
14
Reaction Determination of most stable phase by
Gibbs energy minimization
15
Reaction graphical output
16
Reaction 4 Cu O2 2 Cu2O Reactants window
aCu(s) X
PO2(g) P
Select non standard state
Standard state reaction PO2(g) 1.0 atmaCu(s)
1.0
17
Reaction 4 Cu O2 2 Cu2O Table window

• For the last entry
• Patm 10-12
• aCu(s) 1
• DG 0, equilibrium

18
Predom Module
1 Click on Predom in the main FactSage window.
Calculate and plot isothermal 1-, 2- and 3- metal
predominance area diagrams using compound
databases.

• Use the Predom module to generate so-called
  predominance area diagrams for the systems with
  one, two or three metallic components and two or
  more non-metalloid elements.
• Predom accesses the compound databases.

19
Predom accessing the demonstration examples
2 Click on Directories In the File menu of the
Predom window.
3 Select a Demonstration Examples series to list
the files available and a brief description of
their contents.
4 Double-Click to open the selected file.
Scroll for more
20
Predom Predominance area diagram for Cu-SO2-O2
1 Specify the metallic and the non-metallic
elements.
2 Press Next gtgt to activate the calculation.

• 3 Select the variables
• Parameters
• Pressure
• Constants
• Axes
• Labels and Display
• Species gas, liquids and solids
• Calculate a diagram

4 Press Calculate gtgt
21
Predom Predominance area diagram for Cu-SO2-O2
graphical output
P(total) 1 atm isobar
22
Equilib Module
1 Click on Equilib in the main FactSage window.
Gibbs energy minimisation module featuring
ChemSage for treating complex heterogeneous
equilibrium our most popular program.

• Use the Equilib module to calculate
  multi-component multi-phase equilibrium states.
• The use of non-ideal mixture phases is included.
  Target calculations and one-dimensional phase
  mappings are possible.
• Equilib accesses the compound and solution
  databases.

23
Equilib Reactants Window entering a new
reaction
Equilib has 4 windows
Reaction Table
Menu
Add a New Reactant
Reactants
Open
List
New Reaction
Results
2 Specify a new reaction 1 H2S 0.667 SO2
Cu-S-O-H database
24
Equilib Menu Window
Save
Menu window
Open
New Reaction
3 Select the products ideal gas phase.
4 Specify the product temperature and pressure
1500 K, 1 atm
5 Click when ready
25
Equilib Results Window
Results window
ChemSage output
FACT output
26
Equilib List Window
Final conditions
List window
Display of gas fugacities, for examplefO2
4.141710-10 atm. In an ideal gas, the fugacity
is equal to the partial pressure. Hence PO2
XO2 PT fO2 4.1417 10-10 atm
Format of ther list mole Order with respect to
code
Choice of phases
27
Equilib Fe-Si-S-O Demonstration Example
1 Click on Directories In the File menu of the
Reactants-Equilib window.
2 Select Fe-Si-S-O Demonstration Examples to
list the files available.
3 Double-Click to open the selected file.
In this example, the Gas phase and the slag are
selected as products.
Fayalite slag (Fe2SiO4) is equilibrated with SO2
(1 atm) at 1600C.
28
Equilib Fayalite slag in equilibrium with SO2
(1600C, 1 atm)
FACT format output
Results window
Gas composition (mole fraction). Hence, PSO2
XSO2 Pt 0.99687 1atm
0.99687 atm
Slag composition (mole fraction). XFeO
0.56388 XSiO2 0.35905
29
Equilib Si-C-O-I Demonstration Example
3 Computation of the equilibrium at the
specified final conditions and at the possible
transitions
SiO2 is reduced to SiC(s) and Si(liq.) at very
high temperatures.
1 Selection of the possible products ideal gas,
liquid, solid phases.
2 Specify the product temperatures and pressure
1800 K to 3200 K in steps of 25 K,1 atm
30
Equilib Results window carbothermic reduction
of silica
Equilib Results window carbothermic reduction
of silica (1.8 C SiO2) at 1800, 1825, 1850, ,
3200 K and 1 atm.
1 To create a results file Output gt Equilib
Results file gt Save Results file
A computedtransition temperature (melting point
of SiO2)
2 Enter a file number and a description
31
Equilib Example of graphical output
See Results module at the end
32
Phase Diagram Module
1 Click on Phase Diagram in the main FactSage
window.
Calculate and plot phase diagrams

• Use the Phase Diagram module to generate various
  types of phase diagrams for systems containing
  stoichiometric phases as well as solution phases,
  and any number of system components.
• Phase Diagram accesses the compound and solution
  databases.

33
Phase Diagram accessing the demonstration
examples
2 Click on Directories In the File menu of the
Components-Phase Diagram window.
3 Select a Demonstration Examples series to list
the files available and a brief description of
their contents.
34
Phase Diagram Cu-SO2-O2 Classical predominance
area diagram
4 Double-Click to open the selected file.
5 Click on Variables in the Phase Diagram Menu
window to open the Variables window.
35
Phase Diagram The Variables window
1 Select the type of graph and axes in the
Variables frame.Both axes are log10a .
3 Select Temperature and Pressure. T 1000 K,
P 1 atm
2 Click Next gtgt to enable the T and P and the
Chemical Potentials frames.
4 Select the Potentials. Y-axis
log10PSO2X-axis log10PO2
5 Press OK.
36
Phase Diagram Classical predominance area
diagram
37
Phase Diagram Fe-O2 Demonstration Example
1 Double-click to open the file
2 Click on Variables in the menu bar to open the
Variables window
38
Phase Diagram Fe-O2 Variables Window
Temperature as the Y-axis
One potential variable on the X-axis
Selection of a Temperature vs. Potential phase
diagram
39
Phase Diagram Fe-O2 phase diagram
Stable phases label mode point and click to
automatically label the diagram.
40
Phase Diagram Isopleth in Fe-C-Cr-W system
1 Double-click to open the file
2 Click on Variables in the menu bar to open the
Variables window
41
Phase Diagram Fe-C-Cr-W system Variables
Window
Temperature and Pressure are held constant
Three composition variables
1. is held constant 2. and 3. are respectively
the X and the Y axes.
42
Phase Diagram Isopleth in Fe-C-Cr-W system at
1123 K
43
Manipulate Modules

• The Manipulate Modules enable to you edit, modify
  and manipulate the calculated results and
  diagrams.
• Results
• graphics program for treating Equilib Results
  files
• Mixture
• edit mixtures and streams for input to Equilib
• Figure
• manipulate, edit and plot figure and phase
  diagrams already calculated by FactSage
• The next slides briefly show the use of the
  Results and Figure modules. Detailed examples are
  given in the complete Slide Shows.

44
Results Module
1 Click on Results in the main FactSage window.
Graphics program for treating Equilib Results
(Equi.Res) files.

• Use the Results module as a post processor to
  generate graphical output from Equilib
  calculations and produce a variety of plots from
  a single set of equilibrium tables.
• Results accesses the .res files generated by
  Equilib.

45
Results Results Processor Window
2 Open a results file File gt
Summary of results, T(K) 1800 to 3200
Click on Select to define the species in the
graph.
Click on Axes to define the graph axes.
46
Results Selection of axes
1 Click on Axes.
Define X Y-axes and limits.
2 Click on Y-variable. Define the Y-axis in
the pop-up menu.
3 Click on X-variable. Define the X-axis in
the pop-up menu.
4 Enter the limits of both axes and press OK.
47
Results Selection of species
48
Results Figure Graphical Output
Select the display properties.
Plot the graph.
Select the size and type of labels.
Click on Plot gtgt when ready for the graph.
In Figure, you can edit and save the graph.
49
Figure Module
1 Click on Figure in the main FactSage window.
Manipulate, edit and plot figure and phase
diagrams already calculated by FactSage.

• Use the Figure module to display, edit and
  manipulate the various graphs and plots produced
  by the modules View Data, Reaction, Predom, EpH,
  Equilib, Phase Diagram and Results.
• Figure accesses the .fig files generated by the
  FactSage modules.

50
Figure accessing the demonstration examples
2 Click on Open In the File menu of the Figure
window.
3 Select a .fig file for a preview of the file.
4 Click on Open.
51
Figure Viewing options
52
Figure (NaF)2-(NaCl)2-CaF2-CaCl2 Reciprocal
System
Example of a .fig file stored in the
C\FS-DEMO\Figures folder.
The liquidus projection was calculated from FACT
data by editing the results and outputs from the
Equilib, Phase Diagram and Figure modules.
53
Figure FeO-MgO-Fe2O3 ternary diagram
54
More Information about FactSage

• For more information please contact the
  developers
• Thermfact/ CRCT, Montreal, Canadacrct_at_polymtl.ca
  www.crct.polymtl.ca
• GTT-Technolgies, Aachen, Germanyinfo_at_gtt-technolo
  gies.dewww.gtt-technologies.de
• Or click on Info gt General in the FactSage main
  window.

FactSage documentation, database documentation,
frequently asked questions, our phone numbers,
adresses, e-mails, web sites, etc.