Www.factsage.com Demonstration1 FactSage – The Integrated Thermodynamic Databank System FactSage accesses various pure substances and solution databases.

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.


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.


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.


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.


View Data – listing the compounds

2° Select Compound data type, DEM1 database, ALL compound.

3° Double-click on Cu to view its data.


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)


View Data – Cp Table Output


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


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.


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.


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.


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


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.


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.


Reaction – graphical output


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


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


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.


Predom – accessing the demonstration examples

2° Click on Directories… In the File menu of the Predom window.


4° Double-Click to open the selected file. Scroll for more


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 >>


Predom – Predominance area diagram for Cu-SO2-O2: graphical output

P(total) = 1 atm isobar


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.


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


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


Equilib – Results Window

ChemSage output

Results window

FACT output


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


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.



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


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


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)


Equilib – Example of graphical output

See Results module at the end


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.


Phase Diagram – accessing the demonstration examples

2° Click on Directories… In the File menu of the Components-Phase Diagram window.



Phase Diagram – Cu-SO2-O2: Classical predominance area diagram


5° Click on Variables in the Phase Diagram – Menu window to open the Variables window.


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.


Phase Diagram – Classical predominance area diagram


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


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


Phase Diagram – Fe-O2 : phase diagram

Stable phases label mode: point and click to automatically label the diagram.


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


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.


Phase Diagram – Isopleth in Fe-C-Cr-W system at 1123 K


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.


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.


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.


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.


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


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.


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.


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.


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


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.


Figure – FeO-MgO-Fe2O3 ternary diagram


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.

Www.factsage.com Demonstration1 FactSage – The Integrated Thermodynamic Databank System FactSage accesses various pure substances and solution databases.

Documents

solution data type

demonstration8 view

demonstration5 view

compound data type

compound databases solution

main view data window

real solution databases

stored compound data