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

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

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\ 

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/CAPTION/LABELS/DISPLAY/SELECT:
 
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)
SET PLOT DISPLAY COLORS  RED BLUE GREEN     // line color names BLACK MAROON ... AQUA
//          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.

• 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 X_Li = 0.10 and X_Li = 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' )

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.