Fact Sage The Integrated Thermodynamic Databank System Fact

Fact. Sage – The Integrated Thermodynamic Databank System Fact. Sage accesses various pure substances and solution databases on slags, ceramics, salts, mattes, alloys, aqueous solution, etc. With Fact. Sage 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. Demonstration 1 www. factsage. com

Fact. Sage Demonstration Click on Slide Show for a Power. Point presentation. Sample input for the Fact. Sage programs — good for teaching and getting started. Click on General for answers to your frequently asked questions (FAQ) and more. Fact. Sage documentation, database documentation, frequently asked questions, our phone numbers, adresses, e-mails, web sites, etc. Demonstration 2 www. factsage. com

Databases frame Databases In Fact. Sage 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. Fact. Sage 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. Demonstration 3 www. factsage. com

View Data Module 1° Click on View Data in the main Fact. Sage 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. Demonstration 4 www. factsage. com

View Data – listing the compounds 2° Select Compound data type, DEM 1 database, ALL compound. 3° Double-click on Cu to view its data. Demonstration 5 www. factsage. com

View Data – Thermodynamic data of Cu: Phases and Cp Cu has 33 phases – S, L and G. 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 1100 K is: Cp(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) Demonstration 6 www. factsage. com

View Data – Cp Table Output Demonstration 7 www. factsage. com

View Data – listing the solutions 1° Click on File > New in the main View Data window. 2° Select Solution data type, DEM 3 database, e-l-e-m-e-n-t-s: Fe-Si-S-O. List of the solution datasets Demonstration 8 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 thermochemical properties of a species or chemical reaction – Predom - calculate and plot isothermal 1 -, 2 - and 3 -metal predominance area diagrams using compound databases – Ep. H - calculate and plot 1 -, 2 - and 3 -metal Eph (Pourbaix) diagrams using compound databases – Equilib - Gibbs energy minimization module featuring Chem. Sage 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. Demonstration 9 www. factsage. com

Reaction Module 1° Click on Reaction in the main Fact. Sage window. Calculate 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. Demonstration 10 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. Demonstration 11 www. factsage. com

Reaction – Reactants Window Add a Product Add a Reactant Reaction has two windows – Reactants and Table Open New Reaction Entry of reactant species Compound databases available Go to the Table window Demonstration 12 www. factsage. com

Reaction – Table Window Open New Reaction Save 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 Demonstration 13 www. factsage. com

Reaction – Determination of most stable phase by Gibbs energy minimization Phase with lowest Gibbs energy is the most stable. 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. -71236. 5 J -216494. 2 J Demonstration 14 www. factsage. com

Reaction – graphical output Demonstration 15 www. factsage. com

Reaction – 4 Cu + O 2 = 2 Cu 2 O – Reactants window a. Cu(s) = “X” PO 2(g) = “P” Select non standard state Standard state reaction: PO 2(g) = 1. 0 atm a. Cu(s) = 1. 0 Demonstration 16 www. factsage. com

Reaction – 4 Cu + O 2 = 2 Cu 2 O – Table window For simple chemical equilibrium: and DG 0 = -RT ln Keq In the table, a. Cu 2 O=1, a. Cu=X and PO 2=P. For the last entry: • Patm = 10 -12 • a. Cu(s) = 1 • DG = 0, equilibrium Demonstration 17 www. factsage. com

Predom Module 1° Click on Predom in the main Fact. Sage 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. Demonstration 18 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 Demonstration 19 www. factsage. com

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 >> Demonstration 20 www. factsage. com

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

Equilib Module 1° Click on Equilib in the main Fact. Sage window. Gibbs energy minimisation module featuring Chem. Sage for treating complex heterogeneous equilibrium – our most popular program. • Use the Equilib module to calculate multi-component multiphase 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. Demonstration 22 www. factsage. com

Equilib – Reactants Window – entering a new reaction Equilib has 4 windows: Menu Reaction Table Add a New Reactant Open New Reaction Reactants List Results 2° Specify a new reaction: 1 H 2 S + 0. 667 SO 2 Cu-S-O-H database Demonstration 23 www. factsage. com

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 Demonstration 24 www. factsage. com

Equilib – Results Window Results window Chem. Sage output FACT output Demonstration 25 www. factsage. com

Equilib – List Window Final conditions List window 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: PO 2= XO 2× PT = f. O 2= 4. 1417 × 10 -10 atm Format of ther list: mole Order with respect to code Choice of phases Demonstration 26 www. factsage. com

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 (Fe 2 Si. O 4) is equilibrated with SO 2 (1 atm) at 1600°C. Demonstration 27 www. factsage. com

Equilib – Fayalite slag in equilibrium with SO 2 (1600°C, 1 atm) FACT format output Results window Gas composition (mole fraction). Hence, PSO 2 = XSO 2 × Pt = 0. 99687 × 1 atm = 0. 99687 atm Slag composition (mole fraction). XFe. O = 0. 56388 XSi. O 2 = 0. 35905 Demonstration 28 www. factsage. com

Equilib – Si-C-O-I Demonstration Example 3° Computation of the equilibrium at the specified final conditions and at the possible transitions Si. O 2 is reduced to Si. C(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 Demonstration 29 www. factsage. com

Equilib – Results window – carbothermic reduction of silica Equilib Results window – carbothermic reduction of silica (1. 8 C + Si. O 2) at 1800, 1825, 1850, …, 3200 K and 1 atm. 1° To create a results file: Output > Equilib Results file > Save Results file… A computed transition temperature (melting point of Si. O 2) 2° Enter a file number and a description Demonstration 30 www. factsage. com

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

Phase Diagram Module 1° Click on Phase Diagram in the main Fact. Sage 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. Demonstration 32 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. Demonstration 33 www. factsage. com

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. Demonstration 34 www. factsage. com

Phase Diagram – The Variables window 1° Select the type of graph and axes in the Variables frame. Both axes are log 10 a. 3° Select Temperature and Pressure. T = 1000 K, P = 1 atm 2° Click Next >> to enable the T and P and the Chemical Potentials frames. 4° Select the Potentials. Y-axis = log 10 PSO 2 X-axis = log 10 PO 2 5° Press OK. Demonstration 35 www. factsage. com

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

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 Demonstration 37 www. factsage. com

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

Phase Diagram – Fe-O 2 : phase diagram Stable phases label mode: point and click to automatically label the diagram. Demonstration 39 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 Demonstration 40 www. factsage. com

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. Demonstration 41 www. factsage. com

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

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 Fact. Sage The next slides briefly show the use of the Results and Figure modules. Detailed examples are given in the complete Slide Shows. Demonstration 43 www. factsage. com

Results Module 1° Click on Results in the main Fact. Sage 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. Demonstration 44 www. factsage. com

Results – Results Processor Window 2° Open a results file: File > 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. Demonstration 45 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. 3° Click on «X-variable» . Define the X-axis in the pop-up menu. 4° Enter the limits of both axes and press «OK» . Demonstration 46 www. factsage. com

Results – Selection of species Press on «Select» to open the Species window. Summary of species Select species and phases to be plotted. Si. C(s 2) = 0 to 0. 59739 mole List ordered with respect to: mass List ordered with respect to: integer Click on «Select Top» to select the 7 most prominent (mass) species. Click on «OK» when finished. Demonstration 47 www. factsage. com

Results – Figure Graphical Output Select the display properties. Plot the graph. Select the size and type of labels. Click on «Plot >>» when ready for the graph. In Figure, you can edit and save the graph. Demonstration 48 www. factsage. com

Figure Module 1° Click on Figure in the main Fact. Sage window. Manipulate, edit and plot figure and phase diagrams already calculated by Fact. Sage. • Use the Figure module to display, edit and manipulate the various graphs and plots produced by the modules View Data, Reaction, Predom, Ep. H, Equilib, Phase Diagram and Results. • Figure accesses the *. fig files generated by the Fact. Sage modules. Demonstration 49 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. Demonstration 50 www. factsage. com

Figure – Viewing options Show / hide the Edition Tool Bar Show / hide the Menu Tool Bar Maximise the figure in the window Show in black and white Show the crosshairs Magnifying glass (6 X current zoom), • bull’s eye enabled, • fixed mode (instead of proportional) Lines, labels and symbols may be added and edited Demonstration 51 www. factsage. com

Figure – (Na. F)2 -(Na. Cl)2 -Ca. F 2 -Ca. Cl 2 Reciprocal System Example of a *. fig file stored in the CFS-DEMOFigures folder. The liquidus projection was calculated from FACT data by editing the results and outputs from the Equilib, Phase Diagram and Figure modules. Demonstration 52 www. factsage. com

Figure – Fe. O-Mg. O-Fe 2 O 3 ternary diagram Demonstration 53 www. factsage. com

More Information about Fact. Sage For more information please contact the developers: – – – Thermfact/ CRCT, Montreal, Canada crct@polymtl. ca www. crct. polymtl. ca GTT-Technolgies, Aachen, Germany info@gtt-technologies. de www. gtt-technologies. de Or click on Info > General in the Fact. Sage main window. Fact. Sage documentation, database documentation, frequently asked questions, our phone numbers, adresses, e-mails, web sites, etc. Demonstration 54 www. factsage. com