1. www.factsage.com Demonstration1 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. www.factsage.com Demonstration2 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.

3. www.factsage.com Demonstration3 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  H(formation), S, C p (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 G E 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. www.factsage.com Demonstration4 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.

5. www.factsage.com Demonstration5 View Data – listing the compounds 2°Select Compound data type, DEM1 database, ALL compound. 3°Double-click on Cu to view its data.

6. www.factsage.com Demonstration6 View Data – Thermodynamic data of Cu: Phases and C p There are 2 temperature ranges for Cu (liq) – each has its own C P expression. Cu has 3 phases – S, L and G. 3 phases The heat capacity expression of solid copper between 298 K and 1100K is: C p (T) = [33.5575315 - 9.13164780 × 10 -3 T + 212626.807 T -2 + 6.86736674 × 10 -6 T 2 - 2799.24538 T -1 ] (J/mol·K)

7. www.factsage.com Demonstration7 View Data – C p Table Output

8. www.factsage.com Demonstration8 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

9. www.factsage.com Demonstration9 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. www.factsage.com Demonstration10 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.

11. www.factsage.com Demonstration11 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. www.factsage.com Demonstration12 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

13. www.factsage.com Demonstration13 Reaction – Table Window New Reaction Open 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.

14. www.factsage.com Demonstration14 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 K2846.16 K Points on the solid lines for P = 1 atm are given in column «T» and «G» of the previous figure for copper.

15. www.factsage.com Demonstration15 Reaction – graphical output

16. www.factsage.com Demonstration16 Reaction – 4 Cu + O 2 = 2 Cu 2 O – Reactants window a Cu(s) = “X” P O 2 (g) = “P” Standard state reaction: P O 2 (g) = 1.0 atm a Cu(s) = 1.0 Select non standard state

17. www.factsage.com Demonstration17 Reaction – 4 Cu + O 2 = 2 Cu 2 O – Table window For simple chemical equilibrium: and  G 0 = -RT ln K eq In the table, a Cu 2 O =1, a Cu =X and P O 2 =P. For the last entry: P atm = 10 -12 a Cu(s) = 1  G = 0, equilibrium

18. www.factsage.com Demonstration18 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.

19. www.factsage.com Demonstration19 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. www.factsage.com Demonstration20 Predom – Predominance area diagram for Cu-SO 2 -O 2 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 >>

21. www.factsage.com Demonstration21 Predom – Predominance area diagram for Cu-SO 2 -O 2 : graphical output P(total) = 1 atm isobar

22. www.factsage.com Demonstration22 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.

23. www.factsage.com Demonstration23 Equilib – Reactants Window – entering a new reaction Equilib has 4 windows: Cu-S-O-H database 2° Specify a new reaction: 1 H 2 S + 0.667 SO 2 Results List Reactants Menu New Reaction Open Add a New Reactant Reaction Table

24. www.factsage.com Demonstration24 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

25. www.factsage.com Demonstration25 Equilib – Results Window ChemSage output Results window FACT output

26. www.factsage.com Demonstration26 Equilib – List Window List window Format of ther list: mole Order with respect to code Final conditions Display of gas fugacities, for example: f O 2 = 4.1417×10 -10 atm. In an ideal gas, the fugacity is equal to the partial pressure. Hence: P O 2 = X O 2 × P T = f O 2 = 4.1417 × 10 -10 atm Choice of phases

27. www.factsage.com Demonstration27 Equilib – Fe-Si-S-O Demonstration Example Fayalite slag (Fe 2 SiO 4 ) is equilibrated with SO 2 (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.

28. www.factsage.com Demonstration28 Equilib – Fayalite slag in equilibrium with SO 2 (1600°C, 1 atm) FACT format output Gas composition (mole fraction). Hence, P SO 2 = X SO 2 × P t = 0.99687 × 1atm = 0.99687 atm Slag composition (mole fraction). X FeO = 0.56388 X SiO 2 = 0.35905 Results window

29. www.factsage.com Demonstration29 Equilib – Si-C-O-I Demonstration Example SiO 2 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

30. www.factsage.com Demonstration30 Equilib – Results window – carbothermic reduction of silica Equilib Results window – carbothermic reduction of silica (1.8 C + SiO 2 ) 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 computed transition temperature (melting point of SiO 2 )

31. www.factsage.com Demonstration31 Equilib – Example of graphical output See Results module at the end

32. www.factsage.com Demonstration32 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.

33. www.factsage.com Demonstration33 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. www.factsage.com Demonstration34 Phase Diagram – Cu-SO 2 -O 2 : 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. www.factsage.com Demonstration35 Phase Diagram – The Variables window 1°Select the type of graph and axes in the Variables frame. Both axes are log 10 a. 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 = log 10 P SO 2 X-axis = log 10 P O 2 5°Press OK.

36. www.factsage.com Demonstration36 Phase Diagram – Classical predominance area diagram

37. www.factsage.com Demonstration37 Phase Diagram – Fe-O 2 Demonstration Example 1°Double-click to open the file 2°Click on Variables in the menu bar to open the Variables window

38. www.factsage.com Demonstration38 Phase Diagram – Fe-O 2 Variables Window One potential variable on the X-axis Selection of a Temperature vs. Potential phase diagram Temperature as the Y-axis

39. www.factsage.com Demonstration39 Phase Diagram – Fe-O 2 : phase diagram Stable phases label mode: point and click to automatically label the diagram.

40. www.factsage.com Demonstration40 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. www.factsage.com Demonstration41 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.

42. www.factsage.com Demonstration42 Phase Diagram – Isopleth in Fe-C-Cr-W system at 1123 K

43. www.factsage.com Demonstration43 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. www.factsage.com Demonstration44 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.

45. www.factsage.com Demonstration45 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.

46. www.factsage.com Demonstration46 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.

47. www.factsage.com Demonstration47 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

48. www.factsage.com Demonstration48 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.

49. www.factsage.com Demonstration49 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.

50. www.factsage.com Demonstration50 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. www.factsage.com Demonstration51 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

52. www.factsage.com Demonstration52 Figure – (NaF) 2 -(NaCl) 2 -CaF 2 -CaCl 2 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.

53. www.factsage.com Demonstration53 Figure – FeO-MgO-Fe 2 O 3 ternary diagram

54. www.factsage.com Demonstration54 More Information about FactSage For more information please contact the developers: –Thermfact/ CRCT, Montreal, Canada crct@polymtl.ca www.crct.polymtl.ca crct@polymtl.ca www.crct.polymtl.ca –GTT-Technolgies, Aachen, Germany info@gtt-technologies.de www.gtt-technologies.de info@gtt-technologies.de www.gtt-technologies.de –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.