What's New in FactSage 6.4

(May 2013)

The FactSage 6.4 Update/Installation program permits you to upgrade/refresh any version of FactSage to FactSage 6.4. You can also install FactSage 6.4 directly on to a new PC.

With many new additions and extensive modifications FactSage 6.4 is a major update to the FactSage package. What follows is a list of the more important programming, database and documentation changes in FactSage 6.4 (2013) with respect to FactSage 6.3 (May 2012).


  • FactSage 6.4 News
  • FactSage 6.4 Update/Installation/Menu

  • FactSage Network Installation

  • General


  • Directories - sorting the stored files

      Prior to 6.4 the stored Equilib (Equi*.dat), Phase Diagram (Phas*.dat), etc. files displayed in the Directory Window were only sorted by file name.

      In FactSage 6.4 with the 'Edit' dropdown menu it is now possible to sort the files -

      • by file name
      • by date
      • by description

      Sorting can also be carried out by a 'Double-click' on the top row. Repeated 'Double-clicks' toggles between ascending (1-9, A-Z) and descending (Z-A, 9-1) order.

  • View Data
      New Dropdown Menus

    • 'Edit > Sort the list of compounds'

      Prior to 6.4 the compounds displayed in View Data were only sorted by atomic number. In FactSage 6.4 with the 'Edit' dropdown menu it is now possible to sort the compounds :

      • by alphabet
      • by atomic number
      • by charge
      • by database
      • by first phase
      • by formula weight
      • by non-stoichiometric first
      • by number of atoms
      • by number of elements
      • by number of phases

      with a restriction on the type of phases :

      • All Phases
      • Gas Phases
      • Liquid Phases
      • Aqueous Phases
      • Solid Phases

    • '<< Back to Menu'

      You return to the View Data Menu Window by clicking on 'File > New ' or more simply by clicking on the new '<< Back to Menu'.

    • H(T) - H(298)ref

      Tables of thermochemical data for all phases of a compound now include a column for H(T) - H(298)ref.


      H(T) - H(298)ref values could also be displayed using the Reaction module, for example

              SiO2        =       SiO2
            (298.15,1,s1)        (T,1,s1)        
          

  • Solution

  • Equilib

    • Load last system ?

      When you first run Equilib then a summary of 'Current Databases Selected' and 'Current Data Search Options' is posted and you are asked if you want to 'Load last system ?'.

      If you reply 'Yes' then the last Equilib system is loaded as in previous versions.

      If you reply 'No' you now have the the option to keep the current 'Databases Selected' and 'Data Search Options', or, clear the 'Databases Selected', apply default settings to 'Data Search Options' and open the 'Data Search Window'."

    • Compound Species Selection
      - see Slide Show 'Equilib - Regular Features - Section 19'

      There is a new default exclusion of species from compound species selection

      When two or more databases are connected, the same species may appear in more than one database. In such cases, a species should generally only be selected from one database. Otherwise conflicts will probably occur. In order to assist users in deciding which species to exclude, the FactSage developers have assigned priorities. When you initially click on "pure solids", "pure liquids", or "gas" you may now see that several species marked with an "X" have not been selected. That is, they have been excluded by default because of probable conflicts between databases. The FactSage developers suggest that these species not be selected for this particular calculation.

      If you wish to select species marked with an "X" you must first click on 'permit selection of "X" species'. This will then override the default setting and permit you to select species as in FactSage 6.3. This will also activate the 'suppress duplicates' button and enable you to define a database priority list as in FactSage 6.3.

      IMPORTANT : For many calculations, it may frequently be advisable or necessary to de-select other species in addition to those marked with an "X."


      - refreshing compound default selection -

      This message will appear whenever you change the selected databases, or change the 'Data Search Options', or change the components; that is any action that requires the databases to be re-scanned. The purpose of the message is to simply advise you that the compound species selection may have changed. The message will not appear when you load a new system or when you load a stored file.

    • Paraequilibrium calculations - paraequilibrium checkbox, edit button (see screenshot below)
      - see Slide Show 'Equilib - Advanced Features - Section 14'

      Paraequilibrium refers to the concept that diffusion kinetics of interstitial solutes is much faster than that of substitutional solutes. For example in the Fe-Cr-C system carbon diffuses and equilibrates rapidly whereas the diffusion of Fe and Cr between solid phases is slow and could be ignored.

      A new paraequilibrium checkbox that performs paraequilibrium calculations is now offered in the Equilibrium Menu Window. In addition an Edit button opens an input box where the diffusing solutes (typically elemental carbon) are defined.

      An example of parequilibrium calculations in the Fe-Cr-C system is presented later in the Phase Diagram section.

      It is also possible to calculate the single phase with the minimum Gibbs energy for any given set of input conditions. Such calculations may be of practical interest in physical vapour deposition where deposition from the vapour phase is so rapid that phase separation cannot occur, resulting in a single-phase solid deposit.

    • Selected Species - set in the 'Menu Window (see screenshot above)

      Prior to 6.4 the maximum number of selected species and the maximum number of selected phases was 1500. In FactSage 6.4 the maximum number of selected species is 3000.

      Both total selected species and total selected phases are now posted in the Menu Window.

    • Print cut-off
      The Print cut-off is set in the Parameters Window and limits the length of output in the Results Window. It only affects the display; it has no effect upon the calculation.

      In the Results Window there are two types of displays - FACT Format and ChemSage Format. You can display either or both Formats. This is done by clicking on 'Output > Format > ...'.

      The cut-off value is in the range 1e-75 to 0.01 and indicates the lower cut-off limit for phase activities and solute concentrations. It does affect the display of solution end-members.

      In FactSage 6.4 there is new 'Show only stable phases' button. When checked only the stable product phases are displayed. Click on the 'Help' button for more information

    • CooLing Calculation Window - option L, T-auto checkbox, cooling gases

      To display the solution extended menu point to the '+' column of the solution (Equilib Menu Window) and then click on the mouse-right-button.

      The Scheil target calculation (option S) and the solidification calculations (option D that offered either Scheil or Equilibrium cooling) have been replaced by the one single option L - the cooLing calculation.


      Solution extended menu - FactSage 6.3


      Solution extended menu - FactSage 6.4

      Option L can be assigned to any solution phase (including the gas phase). However cooling is most meaningful when the initial solution is a liquid since the cooling calculations relate to solidification.

      When option L is assigned to a solution phase you are presented with a new Cooling Calculation Window.

      • equilibrium cooling - calculates the results using the normal Equilibrium calculation The total mass remains unchanged throughout the calculations. Any solid solution could change its compositions during cooling since it remains in equilibrium with the other phases.

      • Scheil-Gulliver cooling - as phases precipitate from the option L solution phase they are dropped from the total mass balance and their compositions do not change.

      • normal equilibrium - quits the cooling calculations and returns you to the regular Equilib calculations.

      In the Cooling Calculation Window you can also display the transitions and summary pages in the Results Window (this was not available for equilibrium cooling).

      Prior to 6.4 for solidification calculations it was necessary to provide an initial starting temperature (for example 1600°C) in the temperature Final Conditions input box. For meaningful solidification calculations this would be a value where the solution phase (for example SLAG) is 100% liquid.

      In 6.4 a new T-auto checkbox is now available. By checking T-auto the starting temperature is now automatically calculated by the program (internally Equilib performs a precipitate target calculation to identify when the first phase is formed). The actual starting value is rounded up to comply with the cooling step.

      For example, if solidification first starts at 1580.23°C then a cooling step of 10°C (or 25°C) would set the starting temperature at 1590°C (or 1600°C). If the starting temperature cannot be calculated then the value defined in the Final Conditions (1600°C) is used instead.

      If the cooling phase is the gas phase then the precipitates could be any or all of the other compound and solution phases. To activate the gas phase, first select the gas species in the usual way. Then with the mouse-right-button click on the gas '+' checkbox in the compound species frame of the Menu Window - this will open the Species Selection window. Point to the '+' column of any selected gas species and then click with the mouse-right-button and assign option L.

    • Duplicate gas species

      When the gas phase from more than one database is selected there may be duplicate entries for gas species. In such a case the calculated equilibrium will be incorrect.

      In FactSage 6.4 a warning message is now issued when duplicates gas species are detected and the offending species are flagged with '_d'.

      Duplicates can be avoided by checking the 'suppress duplicates' checkbox in the Menu Window .

    • Results Window

      Traditionally the maximum length of a line in the Results Window has been limited to 80 characters. In FactSage 6.4 this restriction is no longer applied and some of the results, particularly the display in the ChemSage Format, have much longer lines.

      To accommodate the expanded output the size of the window display can be increased by pointing to the borders and stretching the edges of the Window. In addition the font size of the display can be changed by clicking on the screen. Enter Ctrl+ to increase font size, Ctrl- to decrease the font size and Ctrl 0 to return to the default setting.

      Both font size and Window display size are retained next time Equilib is run.

      To return to the original settings go to the Edit toolbox menu and click on 'Default font wnd Window size'.

  • Macro Processing - called from 'Reactants Window > File > Macro processing > Run macro ...'

  • FactOptimal

      FactOptimal was first introduced in FactSage 6.1. The module computes optimal conditions for material and process design by coupling FactSage with the Mesh Adaptive Direct Search (MADS) algorithm for nonlinear optimization developed by the GERAD research group at the Ecole Polytechnique de Montréal. In FactSage 6.4 extensive modifications and additions have been carried out to the module.

    • The Slide Show and the sample calculations have been updated.

    • Double Target calculations: one can now target two properties simultaneously.

    • Continue run after a target calculation: it is now possible to click on "continue run" to calculate another composition corresponding to the desired target.

    • Additional properties for optimization or constraints : physical properties (density, thermal expansion, viscosity, thermal conductivity, electrical conductivity…) are now available.

    • For cooling calculations, the annealing temperature can now be chosen an optimizable variable.

    • Logarithmic values: one can optimize the logarithm of a property e.g log(activity) or log(P). In certain cases this may present a numerical advantage, increasing speed and precision.

    • When using two input files, the "linked" button previously allowed using the temperature from the first file as a variable for the second file. In FactOptimal 6.4, amount of reactants and pressure can also be used.

    • A function saved with Function Builder can now be used as a property constraint.

    • When characteristic points on a liquidus surface are calculated, the results are now shown in a table as well as on a graph, displaying detailed compositions, temperature and the solid phases in equilibrium with the liquid.

    • There is now an option to calculate the minimum or maximum on a liquidus surface closest to the initial composition.

    • When calculating characteristic points on a liquidus surface, there is a new option either to calculate the lowest minimum first or to calculate all minima with no priority.

    • There is a new parameter to limit the maximum time for the optimization.

    • When working with variables of type "real", a new parameter is available: the decimal precision.

    • Results displayed in a table (target type calculations or characteristic points on a liquidus. surface) can now be saved as an Excel file.

    • When using two input files, property constraints can now be applied on either file.

  • Fact-Function-Builder

      Fact-Function-Builder was introduced in FactSage 6.3. It is an add-in to the Equilib program that employs the function builder algorithm of Fact-XML and enables you to calculate and display user-defined functions after each Equilib calculation.

      The Function-Builder can be accessed through

      • the Results Window of Equilib
      • the Graph setup Window of Fact-XML
      • all Windows of Fact-Optimal

    • Functions folder

      A Functions folder is now created in the FactSage folder (typically C:\FactSage\Functions). All Fact-Function-Builder files created by a user are automatically stored in this one Functions folder and have the file name Func*.dat where * is the name of the function group.

      For example the functions Fe-N_Sievert and SiO2-MnO_S_capacity created in the slide show are saved as FuncFe-N_Sievert.dat and FuncSiO2-MnO_S_capacity.dat In addition, all such Func*.dat files are grouped into one FactFunc.dat file that is used by the program.

      There are two useful advantages of the Functions folder

      • For a particular FactSage installation (e.g. c:\FactSage) all the Func*.dat files are stored in the one location (e.g. c:\FactSage\Functions). This means that saved Equilib calculations (stored Equi*.dat files) that are possibly stored in various folders can access and share the same functions.

      • If you wish to copy a Fact-Function file to a FactSage installation that is in a different folder or in another computer you simply copy the one Func*.dat from the Functions folder. The program will take care of integrating the new function with the other groups.

    • Manipulation of stored functions

      In the Equilib Results Window you click on to access the Function-Builder Menu.

      The dropdown menu offers three new and modified options:

      • Rename function group ... - this is new.

      • Delete function group ... - this is new.

      • Summary of function groups ... - this has been modified so that all Equi*.dat files associated with a particular function group are listed even when the Equi*.dat files are stored in various folders.

      The Fact-Function-Builder Slide Show has been updated.

  • Phase Diagram

    • Load last system ?

      When you first run Phase Diagram then a summary of 'Current Databases Selected' and 'Current Data Search Options' is posted and you are asked if you want to 'Load last system ?'.

      If you reply 'Yes' then the last Phase Diagram system is loaded as in previous versions.

      If you reply 'No' you now have the the option to keep the current 'Databases Selected' and 'Data Search Options', or, clear the 'Databases Selected', apply default settings to 'Data Search Options' and open the 'Data Search Window'."

    • Compound Species Selection
      - see Slide Show 'Phase Diagram - Section 3.2.1'

      There is a new default exclusion of species from compound species selection

      When two or more databases are connected, the same species may appear in more than one database. In such cases, a species should generally only be selected from one database. Otherwise conflicts will probably occur. In order to assist users in deciding which species to exclude, the FactSage developers have assigned priorities. When you initially click on "pure solids", "pure liquids", or "gas" you may now see that several species marked with an "X" have not been selected. That is, they have been excluded by default because of probable conflicts between databases. The FactSage developers suggest that these species not be selected for this particular calculation.

      If you wish to select species marked with an "X" you must first click on 'permit selection of "X" species'. This will then override the default setting and permit you to select species as in FactSage 6.3. This will also activate the 'suppress duplicates' button and enable you to define a database priority list as in FactSage 6.3.

      IMPORTANT : For many calculations, it may frequently be advisable or necessary to de-select other species in addition to those marked with an "X."


      - refreshing compound default selection -

      This message will appear whenever you change the selected databases, or change the 'Data Search Options', or change the components; that is any action that requires the databases to be re-scanned. The purposr of the message is to simply advise you that the compound species selectiom may have changed. The message will not appear when you load a new system or when you load a stored file.

    • Enhanced phase diagram pictographs

      In the Menu Window the small pictographs of the Gibbs ternary triangle and the reciprocal system square now include the chemical formulae of the system components. The X vs Y binary pictograph remains unchanged.


    • Paraequilibrium diagrams
      - see Slide Show 'Phase Diagram - Section 15'

      Paraequilibrium refers to the concept that diffusion kinetics of interstitial solutes is much faster than that of substitutional solutes.

      For example in the Fe-Cr-C system carbon diffuses between solid phases much more rapidly than Fe and Cr. That is, the diffusion of Fe and Cr between solid phases can be ignored.

      A new paraequilibrum checkbox that performs paraequilibrium diagrams is now offered in the Phase Diagram Menu Window . In addition an Edit button opens an input box where the diffusing solutes (typically elemental carbon) are defined.


    • For example, the first figure below is the T(C) versus Wt.% C phase diagram of the Fe-Cr-C system at 2.8 Wt.% Cr calculated under normal equilibrium conditions (orthoequilibrium). Data are taken from the SGTE 2011 databases.

      The second figure is the paraequilibrium diagram for the same system when C is the only diffusing component.

      For a given system the paraequilibrium diagram tends to be simpler in appearance than the orthoequilibrium diagram. For example the first figure is a ternary phase diagram. With the constraint of paraequilibrium and carbon diffusing the second figure is a binary phase diagram. If no species are permitted to diffuse the system would be reduced even further into a unary phase diagram (not shown here).

      It is also possible to calculate phase diagrams in which the phase fields show the single phase with the minimum Gibbs energy at any given point on the diagram. Such calculations may be of practical interest in physical vapour deposition where deposition from the vapour phase is so rapid that phase separation cannot occur, resulting in a single-phase solid deposit.

    • Reciprocal diagrams

      CaCl2-NaF-CaF2-NaCl is a reciprocal salt system because the chemistry can be defined by the following exchange reaction:
      CaCl2+ 2NaF = CaF2+ 2NaCl

      The components are Na, Ca, F, and Cl.
      The Y-axis is : F /(F + Cl): 0 to 1
      The X-axis is : 2Ca /(F + Cl): 0 to 1
      The constant is : (2Ca + Na) /(F + Cl) = 1

      This forces electroneutrality since moles:
      2n(Ca[++]) + n(Na[+]) = n(F[-]) + n(Cl[-]) The x-axis should be 2Ca /(2Ca + Na) but (2Ca + Na) = (F + Cl)
      The diagram is not the CaCl2-NaF-CaF2-NaCl system but rather CaCl2-(NaF)2-CaF2-(NaCl)2

      Entry of these variables using the Variables Window is documented in the slide show. However the entries are cumbersome and not so obvious. In addition the resulting diagram is missing information about the corners: CaCl2-(NaF)2-CaF2-(NaCl)2.

    • New reciprocal diagram option

      In FactSage 6.4 there is a new option for calculating reciprocal diagrams.

      In the Components Window when you check the 'reciprocal diagram' checkbox you are offered a new menu where you simply enter the 2 cationic and 2 anionic components and associated charges.

      This automatically activates the correct 'reciprocal settings' in the Variables Window. It is necessary to define the temperature (or select 'projection') and the pressure (typically '1'). No further editing of the axes is required.

      The resulting calculated diagram is a true CaCl2-(NaF)2-CaF2-(NaCl)2 reciprocal system with a 'square frame' and the corners labelled accordingly.

    • Reciprocal diagrams are not limited to molten salts

      Here is the (CaO)3-Al2O3-Ca3N2-(AlN)2 reciprocal diagram with data taken from the FTOxCN database.

    • New first melting projection and solidus projections - see Slide Show 'Phase Diagram - Sections 13.5 - 13.10'

      The slide show includes new examples of catatectics or retrograde solubility, solidus projections and first melting temperature projections

      To display the polythermal projections in Phase Diagram click on 'File > Directories > Polythermal Projections ... '. In the Directory Phase Diagram Window make sure that 'Tools > Show Preview Diagram' is checked.

    • Phase Diagrams with Various X- and Y-axes

      In a Phase Diagram, two thermodynamic properties are chosen as X- and Y-axes, while other properties are held constant. The properties that may be selected as axes or constants are:

        T (or 1/TK) - temperature; P - total pressure; V - volume; Comp - Composition (mole fractions, molar ratios, weight fractions, weight ratios); Potl - Chemical potentials (RT ln(ai), RT ln(Pi), log(ai), log(Pi) where ai & Pi = activity or partial pressure of component i); Delta H - Enthalpy relative to a standard state temperature; E, pH - Potential (volts) and pH axes of an aqueous Pourbaix-type diagram.

      Not all combinations are permitted. For example, T (Y-axis) vs Comp (X-axis) is permitted, but not Comp (Y-axis) vs T (X-axis). The following table summarizes the various combinations of variables that may be selected in Phase Diagram as X- and Y-axes and as constants.


      Type Y-axis X-axis Constants
      T vs Comp T Comp P
      Comp vs Comp Comp Comp P, T
      Potl vs Comp Potl Comp P, T
      Potl vs T (or T vs Potl) Potl
      T
      T
      Potl
      P
      P
      Potl vs Potl Potl Potl P, T
      P vs T (or T vs P) P
      T
      T
      P
      V vs T (or T vs V) V
      T
      T
      V
      V vs Comp V Comp T
      P vs Potl (or Potl vs P) P
      Potl
      P
      Potl
      T
      T
      Comp vs Comp Comp Comp P, T
      Delta H vs Comp Delta H Comp T, P, molalities
      Gibbs Triangle Diagrams T, P
      Projection Diagrams
      Paraequilibrium Diagrams
      Minimum Gibbs Energy Diagrams


      Approximately 50 example diagrams with various X- and Y-axes are stored in Phase Diagram. To load and calculate the example diagrams, run Phase Diagram and click on 'File > Directories > Phase diagrams with various......'. This list of examples is by no means exhaustive.

  • Databases

    • ELEM - the FACT Elements Database

      • ELEM is the database of elements using data from FactPS (see next). When using the FactPS or SGPS compound database there is no need to select the ELEM database ('Data Search') in your calculations.

    • FactPS (formally Fact53) - the FACT Pure Substances Compound Database

      • FactPS is the compound database for use with other FACT databases (FToxid, FTsalt, etc.).

      • The FactPS database has been updated. The total number of compounds remains 4776 but the total number of phases has been increased from 6692 to 6777. Data for the following 293 compounds have been updated :

        Ag2CrO4Ag2O(Ag2O)(WO3)Ag2SAg2Se
        Ag2SO4Ag3AsO4AgBrAgBrO3AgCl
        AgCNAgFAgIAgNO3AgP2
        AgP3Al(OH)3Al2O3(H2O)Al2O3(H2O)3Al2S3
        Al2Se2Al2Te3AlCl3(H2O)6AlH3As2O5
        As2S3AsBr3AsF3AsH3AsI3
        AsSAu(OH)3Au2O3Au2P3AuBr
        AuCdAuClAuCl3AuF3AuI
        AuSeBa(NO3)2Ba3N2BaC2BaCO3
        BaCrO4BaHBaH2BaMoO4(BaO)(HfO2)
        (BaO)(SiO2)(BaO)(SiO2)2(BaO)(TiO2)(BaO)(WO3)(BaO)(ZrO2)
        (BaO)2(SiO2)(BaO)2(SiO2)3(BaO)2(TiO2)BaO2BaSO4
        BaTeBiAsO4BiBr3BiCl3BiF3
        BiIBiI3BPC10H22C2F3H
        C2H2Cl2C2H4OC2H5C2H5ClC3H4
        C3H6OC3H8C4H10C4H6C4H8
        C5H10C5H12C5H8C6H10C6H12
        C6H14C6H6C6H6OC7H14C7H16
        C7H8C8H10C8H14C8H16C8H18
        C9H16C9H20Ca(NO3)2Ca2P2O7Ca3(PO4)2
        CaC2CaHCaH2CaHPO4(H2O)2(CaO)(HfO2)
        (CaO)(UO3)(CaO)(V2O5)(CaO)(WO3)(CaO)10(SiO2)12(H2O)11(CaO)12(SiO2)6(H2O)7
        (CaO)3(Al2O3)(H2O)6(CaO)3(SiO2)2(H2O)3(CaO)3(WO3)(CaO)4(SiO2)6(H2O)5(CaO)5(SiO2)6(H2O)3
        (CaO)6(SiO2)6(H2O)(CaO)8(SiO2)6(H2O)3CaO2CaSeCaSO3
        CaSO4(H2O)2(CaSO4)2(H2O)CaTeCCl4Cd3(AsO4)2
        Cd3As2CdBr2CdCl2CdF2CdI2
        CdOCdSCdSbCdSO4Ce2(SO4)3
        CeC2CeCl3CeCrO3CeH2CeI3
        CeNCH2CHClCH2COCH3BrCH3COOH
        CH3ICH3OHCHBr3CHClCCl2CHI3
        Co(OH)2Co2PCo3(AsO4)2CoBr2CoCO3
        (CoO)(Cr2O3)(CoO)(Fe2O3)(CoO)(TiO2)(CoO)(WO3)(CoO)2(TiO2)
        CoPCoP3Cr(CO)6Cr2(SO4)3CrBr2
        CrF4CrI2Cs2OCs2O3CsO2
        Cu2SbCu2SeCu2SO4Cu2TeCu3(AsO4)2
        Cu3PCuBrCuBr2CuFeO2CuI
        (CuO)(Fe2O3)(CuO)(SeO2)CuP2CuSO4(H2O)CuSO4(H2O)5
        CuTeErCl3ErCl3(H2O)6EuCl3(H2O)6EuS
        (FeO)(MoO3)(FeO)(WO3)FeOClGa2O3Ga2S3
        Ga2Se3Ga2Te3GaClGaF3GaO
        GaSbGaTeGdI3GdOClGeCl
        GeCl4GeF4GeI4GeOGeP
        GeSGeTeH2SeHCOOHHfC
        HfCl2HfCl3HfCl4HfF4HfN
        HfO2HgSeHgSO4HoCl3HoCl3(H2O)6
        HoF3InClInCl2InCl3InI3
        IrO2K3BiLaBr3LaI3Mg2Ge
        (MgO)(Fe2O3)MnAsMnBi(MnO)(Fe2O3)(Na2O)2(V2O5)
        NdCl3NdI3Ni2GeNiO(NiO)(Fe2O3)
        NpF6P4S6PbSO4PrCl3PrI3
        PuORb2CO3Re2O7Sb2O3Sb2S3
        SbF3Sc2O3ScF3SiO2SmC2
        (SrO)(HfO2)(SrO)2(TiO2)SrSO4TaBr5TaCl3
        TaFe2TbCl3Tc2O7ThAl3ThBr4
        ThI4TiAlTiAl3TiO2Tl2O
        TlClTlFTlSeTmCl3U4O9
        UAl2UAl3UBr4UFe2UI4
        UO2VCl2VI2YbCl3ZnF2
        ZnI2ZnS

    • FTdemo - the FACT Demonstration Database

      • FTdemo is the name for the old FACT slide show database developed around 2001. Although FTdemo is part of FACT Package of Databases, it is for demonstration calculations only. It should be used only for teaching - for example with the slide shows.

      • For calculations where the results are important, you must NOT use the FTdemo database. Use the FactPS compound database and the FToxid, FTsalt, etc. databases. For detailed information on the FactPS, FToxid, FTsalt, etc. databases go to the FactSage Main Menu and click on 'Documentation'.

    • FTfrtz - the FACT fetilizer database

      • minor modifications to the documentation (MAP vs DAP)

      • automatic exclusion of N2(g) and several other N-containing gaseous species (needed for calculations involving NH4NO3)

    • FThall - the FACT database for Hall aluminum process

      • The database has been updated :

      • I-Thermodynamic properties:

        * The carbides (C4- anion) and carbonates (CO32- anion) have been added to the thermodynamic model for the NaF-AlF3-CaF2-Al2O3 base system. That is, a thermodynamic model is now available for the Na+, AlV3+, AlIV3+, Al26+, Ca2+ // F-, O2-, C4-, CO32-, Va- system {where AlV3+ is the 5-coordinated Al3+, AlIV3+ is the 4-coordinated Al3+, Al26+ represents the dimerized (F-bridged) Al3+, and Va- is an anionic vacancy for metal dissolution}. The carbides and carbonates were added in order to model the solubility of Al4C3 in presence of dissolved metal (at Al4C3(s) and Al4O4C(s) saturation) and the solubility of CO2(g), respectively, in the NaF-AlF3-CaF2-Al2O3 base electrolyte. At the anode, CO2(g) is evolved and dissolves partially in the bath in the form of carbonates. The following reactions must be taken into account :

        As the activity of Al2O3 is increased in a NaF-AlF3-CaF2 liquid solution, the activity of Na2O will also increase according to reaction (1). In the presence of CO2 in the gas at the anode, the activity of Na2CO3 will be defined by reaction (2) at equilibrium.

        * The following stoichiometric compounds were added to the FThall Compound database : Na2Ca3Al2F14(s), Na4Ca4Al7F33(s), Ca12Al14F2O32(s), Na2Mg2Al3F15(s), Na2CO3(s1, s2, s3, l), CaCO3(s1, s2, l), and Na2Ca(CO3)2(s1, s2).

      • II-Volumetric properties (density):

        * Bath: The density of the NaF-AlF3-CaF2-Al2O3-LiF-MgF2 electrolyte as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FTHall-BathA liquid solution and check the box "include molar volumes". In the Results Window, the density value (in gram/cm3) calculated from the model is displayed (in parentheses) at the 2nd line of the block corresponding to the liquid phase. A system density (in gram/cm3) that takes into account the available density data for all phases at equilibrium (liquid + one or more solid phases) is displayed below the integral property table.

        * Liquid metal: Volumetric properties (density) as a function of temperature were entered for the following pure liquids in the "Liqu" liquid metal solution of the FThall database : Al, Ca, Li, Mg and Na. The volumetric properties (density) as a function of temperature and composition were entered for the Al-Mg binary liquid in the "Liqu" liquid metal solution of the FThall database. In the Menu Window of Equilib, select the FThall-Liqu liquid solution and check the box "include molar volumes".

      • III-Viscosity:

        * Bath: The viscosity of the NaF-AlF3-CaF2-Al2O3-LiF-MgF2 electrolyte as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FThall-BathA liquid solution and check the box "include molar volumes". (The viscosity model uses both the molar volume calculated from the density model and the quadruplet mole fractions calculated from the thermodynamic model, in addition to the viscosity model parameters.) In the Results Window, the viscosity value (in Pa.s) calculated from the model is displayed at the end of the block corresponding to the liquid phase.

        * Liquid metal: The viscosity of the Al-Mg binary liquid as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FThall-Liqu liquid metal solution and check the box "include molar volumes".

    • FTOxCN - the FACT High-Temperature Oxycarbonitride Database

      • The database has been updated.

      • Sulfur has been added as a component to the FTOxCN database which can now be used to perform equilibrium calculations in the Al-(Si-Ca-Mg-Fe)-C-O-N-S system at very high temperatures.

        The liquid "Slag" phase is treated as a single solution phase containing all 9 elements, valid at all temperatures and over all composition ranges of interest. This phase thus incorporates the high-temperature oxycarbide slag, sulfide-rich liquid and oxide slags that might appear at lower temperatures, oxynitride liquids, etc., all in one solution (with possible immiscibility gaps, of course).

    • FToxid - the FACT Oxide Database

      • The database has been updated.

      • Changes have been made in the FToxid database to simplify the selection of phases for calculations with the Equilib and Phase Diagram modules.

        In most cases now, all solutions and all stoichiometric solid phases from FToxid visible in the menu window can be selected. Selection of a stoichiometric compound that is simultaneously an end-member of a solution phase will not adversely affect the calculation. Normally, the FactPS database should be used in combination with FToxid to select gaseous species ONLY. Solid and liquid oxide compounds SHOULD NOT be selected from the FactPS database.

        I- or J-options are introduced by default only when they are normally needed. When there is only a small probability that an I-option or J-option is required, it is NOT introduced by default. (This is done in order to speed up the calculation.) However, in all solutions in which a miscibility gap could possibly occur, this fact is mentioned in the description of that solution. If in doubt, check.

        Even though all solutions and stoichiometric compounds from the FToxid database can now be selected in most cases, this may result in a lengthy calculation for a multicomponent system. To speed up the calculation, one can select only those solutions that are likely to form and make all other solutions metastable. If the calculated activity of a metastable solution is > 1, this solution should be selected (made stable) and the calculation repeated. The FToxid-SLAGG phase for C, N and CN dissolved in molten slag has been removed in FactSage 6.4. For calculations of the solubility of C and N in molten oxides, use the FTOxCN database.

    • FTsalt - the FACT Salt Database

      • The database has been updated.

      • I-Volumetric properties (density) :

        * (1) Volumetric properties (density) as a function of temperature were entered for the following pure liquids in the SALT liquid solution of the FTsalt database : FeCl2, NiCl2, Li2O, Na2O, K2O, MgO, ThF4 and UF4.

        * (2) Volumetric properties (density) as a function of temperature were updated for the following pure liquids in the SALT liquid solution of the FTsalt database : ZnCl2 and KF.

        * (3) The volumetric properties (density) as a function of temperature and composition were entered for the following multicomponent liquids in the SALT liquid solution of the FTsalt database :

          * NaCl-KCl-ZnCl2
          * LiF-NaF-KF-MgF2-CaF2

        Note that a density model for the NaCl-KCl-MgCl2-CaCl2 liquid was already available previously. In the Menu Window of the Equilib module, select the liquid solution FTsalt-SALTA (for LiF-NaF-KF-MgF2-CaF2 or NaCl-KCl-MgCl2-CaCl2) or FTsalt-SALTI (for NaCl-KCl-ZnCl2), and check the box "include molar volumes". In the Results Window, the density value (in gram/cm3) calculated from the model is displayed (in parentheses) at the 2nd line of the block corresponding to the liquid phase. A system density (in gram/cm3) that takes into account the available density data for all phases at equilibrium (liquid + one or more solid phases) is displayed below the integral property table.

      • II-Thermodynamic properties : The thermodynamic model for the Li2CO3-Na2CO3-K2CO3 ternary system (including the Li2CO3-Na2CO3 and Li2CO3-K2CO3 binary subsystems) was updated.

    • FTlite - the FACT light metal alloy database

        The database has been updated. The changes are extensive and include the following:

      • Improved phase selection
      • Complete Al-Mg-RE systems (RE = all rare-earth elements except Pm) with solid solutions
      • All new Al-Cu-Fe phases (Al23CuFe4, Al7Cu(Mn,Fe)2)
      • Revised Al-Mg-Cu phases (S-Phase, ternary Q-Phase, T-phase)
      • Revised Al-Mg-Cu-Si phases (Quaternary Q-phase)
      • Metastable Al-Mg-Si phases pre-B", B", U, B' in Al-6000 series
      • New Al3M L12, D022, D023 solutions (Al-Ti-Zr-V-Cr-(Mg-Cu-Li-Sc))
      • Metastable Al-Li phases (AlLi-L10, Al2Li-MoPt2, Al3Li-L12 -D022 -D023, Al5Li)
      • Corrected solubility of Zr in Al-FCC
      • Added E-Phase as a solution Al18Mg3(Cr,Mn,Mo,Ti,Ta,V,W)2
      • hP38 solid solution (Mg,Al)17{Ce,Sr,Ca,La,Eu}2
      • improved Al12Mg17 gamma solution (Li, Zn, RE)
      • improved Fe-Cr-Ni-C-Co (FCC + BCC + LIQUID + L12, no Cr-carbides...)
      • New Fe-Zr, Al-Bi, Al-Co, Al-Pb, Al-RE, Al-Sb, Al-Sn, B-Mg, B-Zr, Bi-Mg, C-Na, RE1-RE2, Cr-H, Ge-Mg, Ge-Pb, Mg-RE, Mg-Pb, Mg-Sb, Mg-Sn, Mg-Ti, Mg-Zr, Na-Zn, Si-Ti
      • Demixing terms in LIQUID, FCC_A1, BCC_A2, HCP_A3 for Li-Na-K with Fe-Cr-Ni-Mo-Mn-W-V-Ti-C;
      • Restructured Laves-C14, Laves-C15, Laves-C36 (simplified selection)
      • volumetric properties of several phases added
      • Better suited for Al-2000, -3000, -4000, -5000, -6000 and -7000 series + Al-casting alloys + Mg-alloys (AZ, AE, ZK, etc..)
      • Details TBA:

    • FSstel - the FactSage Steel Alloy Database

      • The database has been updated.

      • In FactSage 6.4, the FSstel database has been modified to simplify the selection of species when the Equilib or Phase Diagram modules are being used. Phases that are not possibly relevant to the calculation at hand will not appear in the menu window. Furthermore, if one now simply selects all the solution phases from FSstel and all the pure solid phases from FSstel that appear in the menu window, a correct calculation will result in most cases, with the I- or J-option (for possible immiscibility) automatically selected if possibly required.

    • SGTE (2011) - the SGTE 2011 Alloy Database.

      • The database has been updated.

      • In FactSage 6.4, the SGTE(2011) database has been modified to simplify the selection of species when the Equilib or Phase Diagram modules are being used. Phases that are not possibly relevant to the calculation at hand will not appear in the menu window. Furthermore, if one now simply selects all the solution phases from SGTE(2011) and all the pure solid phases from SGTE(2011) that appear in the menu window, a correct calculation will result in most cases, with the I- or J-option (for possible immiscibility) automatically selected if possibly required.

    • TDmeph - the MEPHISTA database for new generation nuclear fuels

      • This is a new database from Thermodata.

      • MEPHISTA - "Multiphase Equilibria in Fuels via Standard Thermodynamic Analysis" - is a self-consistent database designed for thermochemical equilibria calculation codes, specially developed for new generation nuclear fuels. 15 chemical elements are included in the database : Ba-C-Cs-Fe-La-Mo-O-Pu-Ru-Si-Sr-U-Zr + Ar-H This database covers the entire field from metal to oxide domains, and the temperature range up to 3500 K. 78 binary, 34 quasi-binary, 18 ternary, 2 quasi-ternary systems, 219 condensed stoichiometric compounds and 151 gaseous species are included in the database.

      • Further details are presented in FactSage 6.4 - click on 'Documentation > TDmeph > detailed description ...''

    • Public Databases

        Screenshot showing the summary of public databases in FactSage 6.4.

    • FactPS, ELEM and SGPS are compounds-only (pure substances) databases.


    • FactPS, FThall, FToxid, FTOxCN, FTsalt, FTite, FSstel, SGTE have been updated and TDmeph is new in FactSage 6.4.


    • For detailed database information go to the FactSage Main Menu and click on 'Documentation'.


    Previous FactSage Updates

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