What's New in FactSage 7.1

(January 2017)

The FactSage 7.1 Update/Installation program permits you to upgrade/refresh FactSage 7.0 to FactSage 7.1. Alternatively you can install FactSage 7.1 into a new folder or on to a new computer.

With new additions and extensive modifications FactSage 7.1 is an major update to the FactSage package. The total number of files remains at over 12,000.

What follows is a list of the more important programming, database and documentation changes in FactSage 7.1 (January 2017) with respect to FactSage 7.0 (October 2015).

1. General:

2. Modules: 3. Databases: 4. Previous FactSage Updates

1. General:

  • FactSage 7.1 News
      After installation you should periodically check the latest news about FactSage 7.1 where we immediately report any 'bugs' and other issues as they surface -
      www.FactSage.com > 'FactSage 7.1 ~ News ~'
      FactSage 7.1
      ~ News ~

      The 'bugs' and other issues highlighted in the previous 'FactSage 7.0 ~ News ~' have been resolved.

  • FactSage 7.1 Update/Installation/Menu
    • Download FactSage 7.1 - The FactSage 7.1 Update/Installation program contains the complete 7.1 package of software, databases and documentation. It can be downloaded from the Internet. For details visit www.factsage.com and click on 'Download Service' and then 'FactSage 7.1 Update/Installation '. For certain installations it may not be possible to download the file - for example you may get an error message such as 'webpage cannot be found'. This could be because the security settings on your computer are blocking the transfer of a ".zip" file or the file is too large to be downloaded. Check with your IT group.

    • FactSage Installation The FactSage 7.1 Update/Installation program is a one-stage installation and update program. The program runs a self extractor that automatically performs the extraction operation before starting the installation. You can update FactSage 7.0 (but not FactSage 6.4) that is already installed on the PC or you can install FactSage 7.1 into a new folder or on to a new computer. See below (Update/Refresh FactSage 7.1) for more details.

    • Server/Client Installation - For a client installation on the network, the program FactSageClient enables the Client workstation to locate the Server installation. The program is run prior to the FactSage 7.1 setup program and is well-suited for Windows 7, Windows 8 and Windows 10 installations. Details are given in ShowMe which is part of the installation package.

    • Server/Client Update - If the FactSage Client is already running FactSage on a network installation and the Server installation is then updated (for example a new version or new databases), the Client installation will not be updated until a new day. This default action can be overridden - to immediately update FactSage on the Client workstation, in the FactSage Main Menu of the client PC click on 'Tools > FactSage Network > Refresh Client installation ...'.

    • Windows Vista, Windows 7, Windows 8, Windows 10 - FactSage 7.1 has been successfully installed and tested under Windows Vista, Windows 7, 8 and 10 operating systems. All programs run as designed including the Solution module (see below). The dongle drivers distributed with FactSage 6.4 (or earlier) are outdated. The latest drivers (see below) are very well suited for installing under Windows 7, Windows 8 and Windows 10.

    • Windows XP no longer supported by Microsoft - FactSage should still run under Windows XP even though Windows XP is no longer supported by Microsoft. According to Microsoft if you continue to use Windows XP now that support has ended, your computer will still work but it might become more vulnerable to security risks and viruses.

    • Sentinel HASP Drivers - FactSage MemoHASP dongles are also referred to as Sentinel Security Keys and more recently Sentinel LDK keys. The dongles are supplied by SafeNet Inc. In FactSage 6.4 (and earlier) it was often difficult to install the drivers especially under Windows 7, Windows 8 and Windows 10. FactSage 7.1 employs installation software from SafeNet Inc. and it is fairly straight forward to install the drivers. For instructions click on 'Tools > Sentinel Security Key > Information ...'

    • FactSage dongle status - When a valid HASP dongle is attached to a USB port on the computer you are able to run a standalone version of FactSage. If FactSage issues an error message about a 'missing or invalid FactSage HASP security key' it goes into the FactSage SetUp mode with a green screen. There are several factors that can cause this to happen.

      This new feature was first introduced in FactSage 7.0 and remains unchanged. It displays the status of the FactSage dongle attached to the computer. This helps you to diagnose the source of the error message.

      • Run FactSage 7.1 and display the FactSage Main Menu Window.

      • Click on 'Tools > FactSage dongle status > Explanation of dongle status... ' and follow the instructions.

      The 'FactSage dongle status' Window shown here is for an installation where a valid FactSage dongle is attached and everything is in order (i.e. 1 - 5. All OK).

  • Update/Refresh FactSage 7.1

    The FactSage 7.1 Installation program enables you to update/refresh FactSage 7.1 software, documentation and databases to the full FactSage 7.1 package.

    You can update/refresh a FactSage Standalone computer or a Network Server. In the case of a network installation it is only necessary to update/refresh the Network Server.

      You can update a FactSage 7.0 installation.

      Do not update a FactSage 6.4 installation - in this case select 'New Factsage installation' and install FactSage 7.1 in a new folder.

    2. Modules:

  • General Module
    • FactSage Documentation
      - called from 'General > FactSage Documentation ...'.

      A new publication (Paper III) has been added to the list and can be displayed on the computer screen - "FactSage thermochemical software and databases, 2010 - 2016", CALPHAD, Vol. 54, pp. 35-53, 2016.

    • FactSage-TEACH
      - called from 'General > FactSage-TEACH ...'.

      FactSage-TEACH is a selftuition package on FactSage developed by GTT-Technologies. It is combination of a special handbook, a series of special mini-databases for use with the assignments, and a special flowsheet model for the Silicon Arc Furnace process. It is the result of a long series of seminars, training courses and workshops on Computational Thermochemistry which began in the early nineties using ChemSage. For more information including the 'Table of Contents' click 'General > FactSage-TEACH > Introduction ...'.

    • The FactSage-TEACH manual has been revised in FactSage 7.1. To view the manual click on 'General > FactSage-TEACH > Documentation ...'.

  • Documentation

  • Solution

      In FactSage 7.0 the solution file structures were reformatted to a new solution database format. The old solution files (*.dat, *.sdb, *.sda) were replaced by two new files :

      • *soln.sln files - private text data, e.g. Copysoln.sln, Testsoln.sln
      • *soln.sdc files - protected public data, e.g. FTOxid53soln.sdc (FToxid)

      The new structure has worked well in FactSage 7.0 and requires no fixes for FactSage 7.1.

  • Reaction
    • Apply volume data

      There is a new option in Reaction - - to include volume data for the solids and liquids. This takes into account the effect of thermal expansivity and compressibility data on the molar volume of the species and effects the 'VdP' term used in the calculation. The effect of such data is only meaningful in calculations at high pressures. In Reaction the volume data have no effect on the gas phase - the gas is always treated as ideal.

      The volume data can be displayed via the View Data module or more simply by a 'mouse-right-click' (or 'mouse-double-click') on the species listed the Reaction Reactants Window.

      The Phase Diagram and Reaction figures below show the effect of temperature and pressure on the stability of SiO2 phases.

    1 - T(C) versus P(bar) phase diagram of SiO2 with 'include volume data' in effect - the phase transitions at 1000 C are highlighted.
    2 - Reaction Table Window showing the effect of P on the phase transitions of SiO2 at 1000 C with 'include volume data' in effect.

  • Equilib

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

      All the macro files stored in the Macros folder have been checked with FactSage 7.1 and the files updated where necessary.

      If you unfamiliar with macro processing go to the Reactants Window, click on 'File > Macro processing > Run macro > Macros Directory ...' and select EquiEx_SET_Variables.mac.

      If you want to see the hidden generated information when you load and run one of your saved Equi*.dat files then select EquiEx_List_Results.mac and specify the Equi*.dat file.

      For an example of how to open and interact (read and write) with an Excel Worksheet (.Xls and .xlsx files) and a Text Spreadsheet then select EquiEx_Xls_Simple_IO.mac.

      For a complete list of examples click on 'Reactants Window > File > Macro processing > Macro Processing - Examples ...'.

      The Macro Processing Manual, Summary and Examples have been revised to reflect the changes and additions to the program.

      1. %DIR

      The macro command %DIR is used to define the user default directory.

      If the macro file is reading and writing various files (.dat, .xls, .txt, etc. ) it is recommended that all the files including the .mac file be stored in the same folder, and it is recommended you should set the value of %DIR to this folder. For example, if the macro file is stored in c:\FactSage\Private\MyMacro.mac then the following line could be inserted at the beginning of the .mac file:

      %DIR = c:\FactSage\Private\ // Directory of the file c:\FactSage\Private\MyMacro.mac 

      Alternatively, the following lines are a more general way to define the default location and this does not require you to enter the actual path.

      VARIABLE %Macro            
      %Macro = $MACFILE           // Full name of the current macro file - e.g. c:\FactSage\Private\MyMacro.mac
      %DIR = $FILE_DIR(%Macro)    // Set user default directory to the directory of the macro file - e.g. c:\FactSage\Private\ 

      2. New Plotting Commands

      The new SET PLOT commands mirror the options available in the Equilib Post Processor and Plot Species Selection Windows - 'Equilib Results Window > Output > Plot > Plot Results ...'.

      Consult these Post Windows for clarification of the following SET PLOT commands.

      As an example, load and run the new macro file EquiEx_CH4-O2_Figure.mac that is stored in the Macros folder.

      SET PLOT AXIS Y-AXIS (X-AXIS) a (n  etc.) Y (log10(Y) ln(Y) ...) 'minimum' 'maximum' 'step'
      SET PLOT CAPTION TITLE    'figure title'                 // Figure title
      SET PLOT CAPTION SUBTITLE 'figure sub-title'             // and subtitle
      SET PLOT CAPTION Y-TITLE (X-TITLE) 'axis title'          // Axes captions
      SET PLOT CAPTION LABEL     'X coordinate' 'y coordinate' "label #1"  // User-defined labels    
      SET PLOT CAPTION LABEL     'X coordinate' 'y coordinate' "label #2"  //
      SET PLOT CAPTION LABEL      .... etc.                                //
      SET PLOT LABELS  SIZE  2 (2 - 24)           // size of labels  (Post Processor Window)
      SET PLOT LABELS  NO    2 (1 - 9)            // number per line            
      SET PLOT LABELS  CHEMICAL [INTEGER or NONE) // type of label       
      SET PLOT LABELS  OFFSET       ON (OFF)      // offset labels above the coordinate        
      SET PLOT DISPLAY COLOR        ON (OFF)      // line color on (or B/W)      (Post Processor Window)
      SET PLOT DISPLAY COLORS  9 12 2             // line colors 0 - 14          (Post Processor Window)
      //          0 = BLACK, 1 = MAROON, 2 = GREEN, 3 = OLIVE, 4 = NAVY,   5 = PURPLE, 6 = TEAL, 
      //          7 = GRAY,  8 = SILVER, 9 = RED,  10 = LIME, 11 = YELLOW, 12 = BLUE, 13 = FUSHIA, 14 = AQUA
      SET PLOT DISPLAY REACTANTS    ON (OFF)      // list reactants in the title   (if CAPTION TITLE not set) 
      SET PLOT DISPLAY FILE_NAME    ON (OFF)      // list source file in subtitle (if CAPTION SUBTITLE not set)
      SET PLOT DISPLAY SOURCE       ON (OFF)      // include data source in species label (Plot Species Selection Window) 
      SET PLOT DISPLAY PHASE        ON (OFF)      // include phase name in species label  
      SET PLOT DISPLAY NAME         ON (OFF)      // include species name in species label  
      SET PLOT DISPLAY PAGE         ON (OFF)      // include page number in species label
      SET PLOT SELECT  CLEAR                      // clear current species selection
      SET PLOT SELECT  MASS    MOLE (GRAM)        // mass units
      SET PLOT SELECT  ORDER   INTEGER (MASS FRACTION or ACTIVITY) // order with respect to integer or mass ...  
      SET PLOT SELECT  TOP     1 (2 ....)                          // select top species as defined in ORDER
      SET PLOT SELECT  IGNORE  ON (OFF)                            // ignore species and phase that have no mass 
      SET PLOT SELECT  STABLE  PHASE (LIQUID SOLID SOLUTION)       // select all stable phases (all s table pure liquids ...)  
      SET PLOT SELECT  SPECIES 2 5 8                               // select species 2 5 and 8

      3. Set Activity - EquiEx_CH4-O2_Set-Activity.mac

      There is a new macro file, EquiEx_CH4-O2_Set-Activity.mac, that shows how to define the equilibrium P(O2(g)) and a(C(s)) in a system.

      The macro :

    • opens the stored example Ex_CH4-O2.dat - CH4 (25C,gas) + (alpha) O2 (25C,gas) => Adiabatic
    • identifies O2(g) as an 'ACTIVITY species' and sets P(O2) equilibrium = 1e-5
    • redefines the amounts of reactant CH4 and O2, defines the final temperature 1600, and defines Delta H (Z) = 'blank' (i.e. the reaction is no longer adiabatic)
    • calculates the equilibrium and displays the results where P(O2) = 1e-5
    • drops P(O2) from the ACTIVITY calculation
    • identifies C(s) as a new 'ACTIVITY species' and defines equilibrium range of values of log(a(C)) = -5 -4 -3 and -2
    • calculates the equilibrium and displays the results where a(C) = 1e-5, 1e-4, 1e-3 and 1e-2
    • 4. [Streams]

      In Macro Processing a [stream] (MIXT*.dat file) is often created and then used (recycled) as input for the next part of the simulation. Sometimes the same EQUI*.dat file containing particular [streams] is repeatedly opened in order update the new [stream] values.

      In FactSage 7.1 when a [stream] is updated it is no longer necessary to re-OPEN the same Equilib file. Before the equilibrium is calculated (CALC command) the program first checks to see if the MIXT*.dat file has been updated. If necessary the program automatically refreshes the input values and only then calculates the equilibrium.

      Macros and Recycling [Streams]

      An example of recycling [streams] is given in the new macro file EquiEx_Streams.mac that is stored in the folder Macros\Ex_Streams. The example shows how to use streams in a simplified steelmaking process. The process consists of the desulfurisation of hot metal by the top slag.

      The process is broken down into 3 reactions:

    • A fraction of the hot metal is equilibrated with a fraction of the slag in R1

    • In R2, the hot metal product from R1 is mixed back with the remaining hot metal

    • In R3, the slag products from R1 (including liquid slag and pure compounds) are mixed with the remaining top slag

      Each phase (i.e. hot metal, liquid slag and pure compounds) is saved in a [stream] and passed to the next Equilib file or to the next time step Reactions R1, R2 and R3 are repeated at each time step, until the total process duration is reached.

  • FactOptimal

  • Phase Diagram
      1. Phase Diagram Components Window

      • New types of phase diagrams
        It is now possible to calculate Scheil-Gulliver Constituent Diagrams and Aqueous Phase Diagrams.

        Details are given below in the section 3. Phase Diagram Variables Window.

      • Classical Eh-pH (Pourbaix) diagrams no longer calculated

        Classical Eh-pH (Pourbaix) diagrams are not true phase diagrams and have been replaced by Aqueous Phase Diagrams (see below for more details). That is, it is no longer possible to calculate the classical Eh versus pH (Pourbaix) diagram in the Phase Diagram module.

      • Phase diagrams with various X- and Y-axes

        Approximately 70 example diagrams with various X- and Y-axes are stored in Phase Diagram. Examples of Aqueous Phase Diagrams and Scheil-Gulliver Constituent Diagrams (see below) have been added to the list.

        To display a summary (htm format) of all these diagrams click on 'Phase Diagram > Components Window > Help > Phase Diagrams with various ...'.

        To load and calculate the various phase diagrams click on 'Phase Diagram > Components Window > File > Directories > Phase diagrams with various ...'. This list of examples is by no means exhaustive.

      2. Phase Diagram Menu Window

      • Product solution phases

        The maximum number of selected product solutions is now 150 (was 40 in FactSage 7.0). The maximum number of product species (3000) and product phases (1500) remain unchanged.

      3. Phase Diagram Variables Window - 'Phase Diagram > Menu Window > Variables ...'

      • Composition variables and constants with different denominators.

        In FactSage 7.0 for the ternary system A-B-C you can plot T vs A/(A+B+C) at a constant composition C/(A+B+C). In the quaternary system A-B-C-D you can calculate the Gibbs phase diagram of A-B-C where the composition variables are A (B and C)/(A+B+C) and the constant composition = D/(A+B+C). In both systems the composition denominator, (A+B+C). is fixed.

        In FactSage 7.1 you can now have a variable composition denominator for the constant.

        For example, in the ternary system A-B-C you can plot T vs A/(A+B) at a constant composition C/(A+B+C), or T vs A/(A+B+C) at a constant composition C/(A+B), and so one.

        In the quaternary system A-B-C-D you can now calculate the Gibbs phase diagram of A-B-C where the composition variables are A (B and C)/(A+B+C) and the constant composition is D/(A+B+C+D).

        Although the denominator for a constant composition variable may be any expression, when both x- and y-axes are composition variables, then these denominators must be the same.

      • Composition variables may be log10(composition) variables

        In FactSage 7.0 for the Fe-Mn-C ternary system where X(Mn) = Mn/(Fe+Mn+C) and X(C) = C/(Fe+Mn+C) you can plot X(Mn) versus X(C) at a constant temperature.

        In FactSage 7.1 you can now specify log10(composition) variables.

        For example, in the Fe-Mn-C ternary system you could also plot log10(X(Mn)) versus X(C) or log10(X(Mn)) versus log10(X(C)) or log10(X(Mn)) versus log10(X(C)).

      • Aqueous Phase Diagrams - new type of phase diagram

        Classical Eh-pH (Pourbaix) diagrams are not true phase diagrams inasmuch as

          (a) the aqueous phase fields show the regions where one aqueous species is predominant, whereas this is actually only one continuous aqueous phase field,
          (b) they are calculated only at infinite dilution.

        The Aqueous Phase Diagram is a new type of phase diagram in FactSage 7.1 that we have developed for displaying phases in equilibrium with the aqueous phase.

        The figure below shows a calculated phase diagram for the system H2O-Cu-NaOH-HCl-H2 in which the X-axis is the molar ratio NaOH/(NaOH+HCl) (which is related to the pH) and the Y-axis is the equilibrium partial pressure of H2 (which is related to the redox potential Eh).

        The figure is calculated on the basis of 1.0 kg H2O and a total of 1.0 mol (NaOH+HCl) at a copper content of Cu/(kg-H2O) = 0.1. The figure shows the stable phases in equilibrium with the aqueous phase. The composition of the aqueous phase at any coordinate can be calculated by simply placing the cursor at a point on the diagram and clicking.

        Aqueous Phase Diagrams of the H2O-Cu-NaOH-HCl-H2 - log10(P(H2) versus molar ratio NaOH/(NaOH+HCl) at m(Cu) = 0.1.

        In the diagram the X-axis is expanded around 0.5. The figure includes the calculated iso-Eh and iso-pH lines and illustrates shows the classical 'titration curve' behavior around equimolar NaOH/HCl.

        Aqueous Phase Diagrams with the FThelg non-ideal aqueous solution
        1 - H2O-O2-HCl-Cu-Au aqueous phase diagram involving a non-ideal alloy of Cu and Au where the y-axis is the oxidation potential, log P(O2), which is related to Eh..
        2 - H2O-O2-HCl-Cu aqueous diagram with m(HCl) versus log m(Cu) at constant oxygen potential .

        Details on Aqueous Phase Diagrams are given in the updated Phase Diagram Slide Show (new slides 19.1 - 19.37).

      • Scheil-Gulliver Constituent Diagrams - new type of phase diagram

        During cooling of an alloy from the liquid state at complete thermodynamic equilibrium, all solid solution phases remain homogeneous through internal diffusion and all peritectic reactions proceed to completion. The stable phases at various compositions and temperatures can be represented by a classical temperature versus composition phase diagram for example as calculated by the Phase Diagram module.

        In practice, conditions for cooling often approach more closely to those of Scheil-Gulliver cooling in which solids, once precipitated, cease to react with the liquid or with each other, there is no diffusion in the solids, the liquid phase remains homogeneous, and the liquid and surfaces of the solid phases are in equilibrium.

        The Scheil-Gulliver Constituent Diagram is a new type of phase diagram in FactSage 7.1 that we have developed for displaying the cooling path when a system is cooled and the constituents in the phases are not allowed to diffuse.

        Diagrams of the Al-Li system illustrating solidification of alloys of compositions XLi = 0.10 and XLi = 0.65.
        1 - Calculated phase diagram and equilibrium solidification.
        2 - Calculated Scheil-Gulliver constituent diagram and Scheil-Gulliver solidification.

        Diagrams of the Al-Mg-Zn ternary system for Mg-rich alloys at constant mass ratio Al/Zn = 1/1
        1 - Calculated phase diagram and equilibrium solidification.
        2 - Calculated Scheil-Gulliver constituent diagram and Scheil-Gulliver solidification.

        Tables listing the Scheil constituents and phases during Scheil cooling.
        1 - Scheil cooling in the Al-Li binary system.
        2 - Scheil cooling in the Al-Mg-Zn ternary system..

        Calculated liquidus projection of the Au-Bi-Sb ternary system.
        1 - Crystallization paths during equilibrium cooling (circles) and Scheil-Gulliver cooling (diamonds) are shown for two alloys (A and D).
        2 - Crystallization paths during Scheil-Gulliver cooling are shown for five alloys (A, B, C, D, E)

        Details on Scheil-Gulliver Constituent Diagrams are given in the updated Phase Diagram Slide Show (new slides 18.1 - 18.20) as well as in a recent publication Scheil-Gulliver Constituent Diagrams by A.D. Pelton, G. Eriksson and C.W. Bale submitted to Met. Trans B, September 2016 (click on 'Slide Show > Phase Diagram - Article - Scheil-Gulliver Constituent Diagrams pdf' )

    • Phase Diagram Parameters Window - 'Phase Diagram > Menu Window > Parameters ...'

      • Show options

        In the Parameters Window the Show options have been enhanced.

          After the phase diagram has been calculated:

          - the status box now displays Information on the Stable Phases

          - the new date and elapsed time options post these values in the lower right corner of the figure

        The calculated Na3AlF6-Li3AlF6 phase diagram displaying the status box with 'Information on the Stable Phases'
        as well as the date and elapsed time (22 secs) of the calculation .

      • Labels & Lines options

        In the Parameters Window the Labels & Lines options enable you to label the phases by numbers. This is useful in systems containing many phases.

        Calculated T versus Al/(Al+Mg) at constant Zn in the Al-Mg-Zn system with numerical labels for the phases.
        The correspondence between phase number and phase name is given in the 'Information on the Stable Phases'.

      • Stop Window

        You activate the 'Stop Window' via the Parameters Window. This enables you to terminate a phase diagram calculation at any time without terminating or quitting the Phase Diagram (or Equilib) module..

        In FactSage 7.1 there are some new features in the Stop Window:

          - The Stop Window includes the total elapsed time in seconds as well as hr-min-sec.

          - The current calculation step (106) and step elapsed time (11.92 sec) are posted in the window - these are taken from the Figure Status Window.

          - the Stop icon on the tray at the bottom of the screen is distinctive and improves readability.

      • Figure and the Stop button

        - When the 'Stop' is pressed in the Stop Window, the program terminates the phase diagram calculation as soon as possible.

        - When done it posts the message 'Stop button pressed' in the Status Window and also adds the text '~ Stop button pressed ~' at the bottom of the figure.

        - The figure stays active - that is you can still add labels, edit text and perform detailed point calculations in the usual manner.

        - When done you can save the Phas*.dat file and its (incomplete) calculated phase diagram in the Menu Window in the usual manner.

  • Viscosity

      The Viscosity module calculates the viscosity of a glass or slag solution at a given temperature and composition. The FactOptimal module is programmed to identify the optimal conditions for alloy and process design using thermodynamic and property databases.

      In FactSage 7.1 it is now possible to call FactOptimal from within the Viscosity module and calculate the composition of a system that minimizes, maximizes or targets the viscosity within a set of constraints on temperature and composition.

      The new Slide Show - 'Viscosity and FactOptimal' - includes a worked example that locates the composition and temperature which minimizes the viscosity of the system SiO2 - Al2O3 - CaO - MgO, in the temperature range is 1400 oC - 1800 oC where the composition constraints are 0.25 < X(SiO2) < 0.5 and X(CaO)+X(MgO) < 0.5

      Note that FactOptimal has limited functionalities when called by Viscosity.

    3. Databases:

    4. Previous FactSage Updates

  • Updates on the Internet (this is new) - the following are available on the Internet:

  • Updates on your computer - The following are only available if you have updated your computer installation from that particular version.

    [F*A*C*T] [www.factsage.com] [GTT]