What's New in Equilib

What follows are summaries of the more important programming changes in Equilib that have appeared in: .

FactSage 6.1 (2009)

FactSage 6.2 (2010)

FactSage 6.3 (2012)

FactSage 6.4 (2013)

FactSage 7.0 (2015)

FactSage 7.1 (2017)

  • Equilib

    FactSage 7.2 (2018)

    • Intel Complier

      Equilib and Phase Diagram engage the ChemApp Gibbs energy minimizer which is programmed in FORTRAN.

      In FactSage 7.2 we have changed the FORTRAN complier. We now employ the Intel Compiler which produces optimized code that is more compact and runs significantly faster. In addition the superior error checking features of the new compiler enable us to produce a code that is less likely to contain bugs.

    • Reaction Table

      In the Equilib Reactants Window you specify a set of reactant amounts, for example:

      50 mol SiO2 + 30 mol CaO + 20 mol MgO

      But you may open a Reaction Table and specify multiple sets of reactant amounts.

    • .

      With the Reaction Table you specify various sets of reactant amounts as well as their product temperatures and pressures - each set resulting in a separate equilibrium calculation.

      Here the Reaction Table shows the entry 5 separate equilibrium calculations (rows 1 - 5).

      As new amounts are entered the totals are updated. For example, with the entry of 40 mole MgO on row 5 the display updates the total:
      Row 5: the total reactants = 100 (mole)

      After closing the Reaction Table you open the Menu Window and select the Table option. This causes the original amounts and Final Conditions to be replaced by <table> . The product equilibrium is calculated in the usual manner (click on Calculate >>) and 5 pages of output are displayed in the Results Window

      1 - The Table option is selected in the Menu Window
      2 - Results Window showing the equilibrium calculation for the first set of reactants - row 1 in the Reaction Table.

      In general the Reaction Table is used to specify sets of input amounts with their product temperature and pressure. In FactSage 7.2 it may be possible to change the type of calculation, for example ignore the product temperature, but still employ the Reaction Table to define the input amounts.

      For example, in the above case the initial temperature of precipitation of solids from the slag phase could be calculated by specifying FToxid-Slag as a precipitate target phase (option 'P') and not specifying the final temperature ('blank').

      This causes a conflict with the Reaction Table where the final temperature is defined. The Warning - Conflict with Reaction Table is posted in the Menu Window as shown in the following screenshot. But in FactSage 7.2 the calculation is now permitted and the temperature specified in the Reaction Table is ignored.

      1 - In the Menu Window option 'P' is applied to FToxid-Slag and the final temperature is undefined ('blank')
      2 - In the Results Window the precipitate temperature for page 1 is 1382.45 C

    • New Parameters Window Output Options - 'Equilib > Menu Window > Parameters > Output...'

      In the Equilib Parameters Window the show options in the Output Frame have been enhanced. After the equilibrium has been calculated, you can now display the date and elapsed time (if more than 0.1 sec) for the calculation.

      These values will appear at the top of the page in the Equilib Results Window.

      In the case of a range of values with multiple output pages (e.g. T = 1000, 1100, 1200, ...) the elapsed time for the first page (T = 1000) will tend to be slightly longer than the others since it also includes the time to load the data from the databases.


    FactSage 7.3 (2019)

    FactSage 8.0 (2020)

    FactSage 8.1 (2021)

    FactSage 8.2 (2022)

    • Thermal conductivity of microstructures

      The Microstructure app calculates the thermal conductivity of microstructures. It was first introduced in FactSage 8.1.

      In FactSage 8.2 the Microstructure app and its slide show have been revised and updated. The app is now accessible as an Add-on.

      Equilib Slide Shows - 'Equilib > Reactants Window > Help > Slide Show > Thermal conductivity of microstructures ..'

      The app is also accessible as an Add-on
      - in the FactSage Menu Window click Add-ons > FactOptimal ...

    • Equilib - Parameters - 'Equilib > Parameters Window ...'

      The dimension limits of the system variables (number of elements, reactants, selected species, etc.) are posted in the Parameters Window

      In FactSage 8.2

      - the maximum number of components (elements + phase electrons) is now 70 (was 48)
      - the maximum number of selected species is now 7000 (was 5000)
      These new limits should help address dimension issues that can arise with large calculations involving FToxid data.

    FactSage 8.3 (2023)

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