www.factsage.com demonstration1 factsage – the integrated thermodynamic databank system factsage...
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Demonstration 1 www.factsage.com
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.
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Demonstration 2 www.factsage.com
FactSage Demonstration
FactSage documentation, database documentation, frequently asked questions, our phone numbers, adresses, e-mails, web sites, etc.
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.
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Demonstration 3 www.factsage.com
Databases frame
DatabasesIn 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 H(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.
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Demonstration 4 www.factsage.com
View Data Module
The View Data module is used to inspect the contents of the pure substances and solution databases.
1° Click on View Data in the main FactSage window. Examine stored compound data (Cp(T), H, S, G, etc.) and list the solutions.
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Demonstration 5 www.factsage.com
View Data – listing the compounds
2° Select Compound data type, DEM1 database, ALL compound.
3° Double-click on Cu to view its data.
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Demonstration 6 www.factsage.com
View Data – Thermodynamic data of Cu: Phases and Cp
There are 2 temperature ranges for Cu (liq) – each has its own CP expression.
Cu has 3 phases – S, L and G.
3 phases
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/mol·K)
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Demonstration 7 www.factsage.com
View Data – Cp Table Output
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Demonstration 8 www.factsage.com
View Data – listing the solutions
1° Click on File > 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
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Demonstration 9 www.factsage.com
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.
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Demonstration 10 www.factsage.com
Reaction Module
• 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.
1° Click on Reaction in the main FactSage window.
Calculate the thermochemical properties of a species or chemical reaction.
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Demonstration 11 www.factsage.com
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.
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Demonstration 12 www.factsage.com
Reaction – Reactants Window
New Reaction
Open
Add a Reactant
Add a Product
Entry of reactant species
Compound databases available
Go to the Table window
Reaction has two windows – Reactants and Table
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Demonstration 13 www.factsage.com
Reaction – Table Window
New ReactionOpen Save
Stop Calculation
Summary of the Reactants window entry
Return to the Reactants window
A multiple entry for T: min, max and step. This results in the computation of the transition temperatures.
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Demonstration 14 www.factsage.com
Reaction – Determination of most stable phase by Gibbs energy minimization
Phase with lowest Gibbs energy is the most stable.
-71236.5 J
-216494.2 J
1358.00 K 2846.16 K
Points on the solid lines for P = 1 atm are given in column «T» and «G» of the previous figure for copper.
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Demonstration 15 www.factsage.com
Reaction – graphical output
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Demonstration 16 www.factsage.com
Reaction – 4 Cu + O2 = 2 Cu2O – Reactants window
aCu(s) = “X” PO2(g) = “P”
Standard state reaction: PO2(g) = 1.0 atm
aCu(s) = 1.0
Select non standard state
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Demonstration 17 www.factsage.com
Reaction – 4 Cu + O2 = 2 Cu2O – Table window
For simple chemical equilibrium:
2
2
20
4ln Cu O
Cu O
aG G RT
a Pand G0 = -RT ln Keq
In the table, aCu2O=1, aCu=X and PO2=P.
For the last entry:• Patm = 10-12
• aCu(s) = 1• G = 0, equilibrium
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Demonstration 18 www.factsage.com
Predom Module
• 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.
1° Click on Predom in the main FactSage window.
Calculate and plot isothermal 1-, 2- and 3- metal predominance area diagrams using compound databases.
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Demonstration 19 www.factsage.com
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
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Demonstration 20 www.factsage.com
Predom – Predominance area diagram for Cu-SO2-O2
1° Specify the metallic and the non-metallic elements.
2° Press Next >> 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 >>
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Demonstration 21 www.factsage.com
Predom – Predominance area diagram for Cu-SO2-O2: graphical output
P(total) = 1 atm isobar
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Demonstration 22 www.factsage.com
Equilib Module
• 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.
1° Click on Equilib in the main FactSage window.
Gibbs energy minimisation module featuring ChemSage for treating complex heterogeneous equilibrium – our most popular program.
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Demonstration 23 www.factsage.com
Equilib – Reactants Window – entering a new reaction
Equilib has 4 windows:
Cu-S-O-H database
2° Specify a new reaction: 1 H2S + 0.667 SO2
Results
List
Reactants
Menu
New ReactionOpen
Add a New Reactant
Reaction Table
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Demonstration 24 www.factsage.com
Equilib – Menu Window
Menu window
3° Select the products: ideal gas phase.
4° Specify the product temperature and pressure: 1500 K, 1 atm
5° Click when ready
New Reaction
Open
Save
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Demonstration 25 www.factsage.com
Equilib – Results Window
ChemSage output
Results window
FACT output
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Demonstration 26 www.factsage.com
Equilib – List Window
List window
Format of ther list: moleOrder with respect to code
Final conditions
Display of gas fugacities, for example:fO2
= 4.1417×10-10 atm.
In an ideal gas, the fugacity is equal to the partial pressure. Hence:
PO2= XO2
× PT =
fO2= 4.1417 × 10-10 atm
Choice of phases
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Demonstration 27 www.factsage.com
Equilib – Fe-Si-S-O Demonstration Example
Fayalite slag (Fe2SiO4) is equilibrated with SO2 (1 atm) at 1600°C.
In this example, the Gas phase and the slag are selected as products.
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.
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Demonstration 28 www.factsage.com
Equilib – Fayalite slag in equilibrium with SO2 (1600°C, 1 atm)
FACT format output
Gas composition (mole fraction). Hence, PSO2
= XSO2 × Pt
= 0.99687 × 1atm = 0.99687 atm
Slag composition (mole fraction).XFeO = 0.56388
XSiO2 = 0.35905
Results window
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Demonstration 29 www.factsage.com
Equilib – Si-C-O-I Demonstration Example
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
3° Computation of the equilibrium at the specified final conditions and at the possible transitions
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Demonstration 30 www.factsage.com
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 > Equilib Results file > Save Results file…
2° Enter a file number and a description
A computedtransition temperature (melting point of SiO2)
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Demonstration 31 www.factsage.com
Equilib – Example of graphical output
See Results module at the end
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Demonstration 32 www.factsage.com
Phase Diagram Module
• 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.
Calculate and plot phase diagrams
1° Click on Phase Diagram in the main FactSage window.
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Demonstration 33 www.factsage.com
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.
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Demonstration 34 www.factsage.com
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.
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Demonstration 35 www.factsage.com
Phase Diagram – The Variables window
1° Select the type of graph and axes in the Variables frame.Both axes are log10a .
2° Click Next >> to enable the T and P and the Chemical Potentials frames.
3° Select Temperature and Pressure. T = 1000 K, P = 1 atm
4° Select the Potentials.
Y-axis = log10PSO2
X-axis = log10PO2
5° Press OK.
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Demonstration 36 www.factsage.com
Phase Diagram – Classical predominance area diagram
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Demonstration 37 www.factsage.com
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
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Demonstration 38 www.factsage.com
Phase Diagram – Fe-O2 Variables Window
One potential variable on the X-axis
Selection of a Temperature vs. Potential phase diagram
Temperature as the Y-axis
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Demonstration 39 www.factsage.com
Phase Diagram – Fe-O2 : phase diagram
Stable phases label mode: point and click to automatically label the diagram.
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Demonstration 40 www.factsage.com
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
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Demonstration 41 www.factsage.com
Phase Diagram – Fe-C-Cr-W system – Variables Window
Three composition variables:
Temperature and Pressure are held constant
#1. is held constant#2. and #3. are respectively the X and the Y axes.
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Demonstration 42 www.factsage.com
Phase Diagram – Isopleth in Fe-C-Cr-W system at 1123 K
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Demonstration 43 www.factsage.com
Manipulate Modules
The Manipulate Modules enable to you edit, modify and manipulate the calculated results and diagrams.
– Resultsgraphics 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.
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Demonstration 44 www.factsage.com
Results Module
• 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.
Graphics program for treating Equilib Results (Equi*.Res) files.
1° Click on Results in the main FactSage window.
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Demonstration 45 www.factsage.com
Results – Results Processor Window
2° Open a results file: File >
Summary of results, T(K) = 1800 to 3200
Click on «Axes» to define the graph axes.
Click on «Select» to define the species in the graph.
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Demonstration 46 www.factsage.com
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.
4° Enter the limits of both axes and press «OK».
3° Click on «X-variable». Define the X-axis in the pop-up menu.
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Demonstration 47 www.factsage.com
Results – Selection of species
Select species and phases to be plotted.
Press on «Select» to open the Species window.
Summary of species
List ordered with respect to: mass
Click on «Select Top» to select the 7 most prominent (mass) species.
Click on «OK» when finished.
SiC(s2) = 0 to 0.59739 mole
List ordered with respect to: integer
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Demonstration 48 www.factsage.com
Results – Figure Graphical Output
Select the display properties.
Click on «Plot >>» when ready for the graph.
Select the size and type of labels.
Plot the graph.
In Figure, you can edit and save the graph.
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Demonstration 49 www.factsage.com
Figure Module
• 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.
Manipulate, edit and plot figure and phase diagrams already calculated by FactSage.
1° Click on Figure in the main FactSage window.
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Demonstration 50 www.factsage.com
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.
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Demonstration 51 www.factsage.com
Figure – Viewing options
Show / hide the Edition Tool Bar
Show the crosshairs
Show in black and white
Magnifying glass(6X current zoom),• bull’s eye enabled,• fixed mode
(instead of proportional)
Maximise the figure in the window
Lines, labels and symbols may be added and edited
Show / hide the Menu Tool Bar
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Demonstration 52 www.factsage.com
Figure – (NaF)2-(NaCl)2-CaF2-CaCl2 Reciprocal System
The liquidus projection was calculated from FACT data by editing the results and outputs from the Equilib, Phase Diagram and Figure modules.
Example of a *.fig file stored in the C\FS-DEMO\Figures folder.
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Demonstration 53 www.factsage.com
Figure – FeO-MgO-Fe2O3 ternary diagram
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Demonstration 54 www.factsage.com
More Information about FactSage
For more information please contact the developers:
– Thermfact/ CRCT, Montreal, [email protected]
– GTT-Technolgies, Aachen, [email protected]
– Or click on Info > General in the FactSage main window.
FactSage documentation, database documentation, frequently asked questions, our phone numbers, adresses, e-mails, web sites, etc.