What's New in FactSage 6.2 ?
(Revised November 9, 2010)
FactSage 6.2 was released in November 2010. The FactSage 6.2 Update/Installation program permits you to upgrade/refresh any version of FactSage to FactSage 6.2. You can also install FactSage 6.2 directly on to a new PC. Prior to FactSage 6.0 it was necessary to first install the original FactSage 5.0 package (April 2001) - this is no longer the case.
What follows is a list of the more important programming and database changes in FactSage 6.2 (November 2010) with respect to FactSage 6.1 (May 2009).
The FactSage 6.2 Update/Installation program is a one-stage installation and update program. It can update an earlier version of FactSage that is already installed on the PC (FactSage 5.1 ... 6.1) and it can completely install a new FactSage 6.2 version on a new PC. With FactSage 6.2 long names up to 128 characters (including spaces) are permitted.
These slide shows were originally prepared for the Montreal 2010 FactSage Workshop. Click on 'Slide Shows > ...'.
FactSage Overview - a quick look at FactSage modules and databases.
FactSage Applications Processing - slide shows on the use of FactSage in high temperature chemical processing :
FactSage Applications Alloy Design - slide shows on the use of FactSage in alloy design :
The documents may also be downloaded - www.factsage.com > 'FactSage Applications'
As before, up to 8 coefficients (a, b ... h) can be stored but now the first 4 functions of temperature must be fixed as defined in the Cp expression above. The remaining 4 functions, F1(T) to F4(T), remain user-defined. This change will have no effect on most users.
For example, in the FACT53 compound database the non-stoichiometric compound Fe(7.016)S(8) (e.g. 7.016 Fe, 8 S) is identified by its nominal stoichiometric formula Fe7S8; Zn(2.001)Ca(0.9999) is Zn2Ca; Fe(10.99992)S(12) is Fe11S12; etc. When such a compound (e.g. the nominal composition Fe7S8, Zn2Ca, Fe11S12, ...) is entered as a reactant it is 'flagged' by a yellow mask in the Reactants Window as being non-stoichiometric (for this to occur the 'initial conditions' box must be checked).
Sometimes a non-stoichiometric compound has more than one phase. For example, in the SGPS (SGTE) compound database, wustite Fe(0.947)O(1) has the nominal composition FeO and data are stored for both the solid and the gas phase. But the stored composition for the gas phase is for the nominal composition (FeO) since a non-stoichiometric gas molecule cannot exist.
For a non-stoichiometric compound in Equilib and Phase Diagram
Most calculations with FToxid-SLAG use FToxid-SLAGA - this is the slag solution with all the oxides and includes up to 10% sulfur if this element is also included in the calculation.
The other slag phases are:
More extensive details on the FToxid-SLAGA, -SLAGB, etc. phases can be found in the Documentation located in the FactSage Main Menu.
If 'I' is not selected and a calculated composition is within or near a miscibility gap, then the composition will most likely be in error. If 'I' is selected but there is no miscibility gap, the calculated composition will be correct but the time to calculate will be increased. In other words, selecting 'I' is a safe way but possibly time consuming especially when several phases are incorrectly designated as 'I' when '+' would suffice.
In order to determine if option 'I' should be used it has been necessary to consult the documentation. For example, in FToxid database the following phases may have regions of 2-phase or 3-phase immiscibility: FToxid-SLAG, -mullite, -spinel, -monoxide, -pyroxenes, -olivine, -corundum, -ilmenite. Prior to 6.2 such phases when selected were automatically set to option 'I'. But within a given solution, there will only be a miscibility gap when certain elements are present. For example, in the FToxid-MeO monoxide phase that contains FeO, CaO, MgO, MnO, NiO, CoO, etc. only those solutions containing CaO could have a miscibility gap.
In FactSage 6.2 the precise conditions for option 'I' are now stored within the FToxid, FTmisc (for sulphide systems) and FTsalt databases. Equilib and Phase Diagram will automatically select option '+' when immiscibility is not possible, and set it to 'I' for those cases where option 'I' should be used. It is no longer necessary to consult the documentation - the selection of '+' or 'I' will be done for you. We consider this to be a very important and useful improvement to the Equilib and Phase Diagram modules.
Note: you are can overide the default 'I' setting by manually selecting '+' but this is not recommended.
In FToxid-SLAGA for example, this may result in Slag-liquid#1 appearing in the list at the top, far away from Slag-liquid#2 which would be at the bottom if it is not stable.
In FactSage 6.2 both immiscible phases for the same solution phase (e.g. Slag-liquid#1 and Slag-liquid#2) will now appear together - the position in the list is determined by the amount (or activity) of the more prominent immiscible phase.
A range of alpha (pressure, etc.) can be increasing, for example '0 1 0.2' (e.g. 0 0.2 0.4 ... 1), or decreasing, for example ' 1 0 0.2' (e.g. 1 0.8 0.6 ... 0). However the temperature range is an exception and has always been treated as increasing. For example the temperature range '3000 1000 500' (e.g. 3000 2500 ... 1000) would be treated as '1000 3000 500' (e.g. 1000 1500 ... 3000).
In FactSage 6.2 the temperature range may now be for heating ('1000 3000 500') or for cooling ('3000 1000 500') and the output in the Results Windows respects the direction in temperature. The cooling option is useful when identifying the first solids precipitated as shown next.
The Equilibrium 'transitions' button has been replaced by two buttons:
When a transitions button is pressed, a 'Transitions frame' is displayed in the Menu Window and the 'number of transitions' can now be specified. You can specify 'All' to list all the transitions (just as before), or you can limit the number of reported transitions to 1, 2, or 3 etc. as you wish.
When combined with the 'heating' or 'cooling' temperature range described earlier, this means that you need only calculate the first 1, 2 or 3 etc. transitions on cooling down from a high temperature (e.g. the liquidus for the first precipitate, etc.) or the first 1, 2, or 3 etc. transitions on heating up from a low temperature.
FactOptimal is a completely new program that 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.
For example, in the LiCl-NaCl-KCl-RbCl-CsCl-MgCl2-CaCl2-SrCl2-BaCl2 system one can employ FactOptimal to locate the composition that has the global minimum temperature on the liquidus. The result is 17.44 wt.% LiCl, 0% NaCl. 14.98% KCl, 7.32% RbCl, 48.88% CsCl, 6.39% MgCl2 0% CaCl2, 3.96 SrCl2, 1.02% BaCl2 where T(minimum) = 232 C and Delta H(fusion) = 139.2 kJ/kg. To perform such a search 'by hand' in this 9-component system would require thousands of calculations over a huge grid of compositions and it would be extremely time-consuming. With FactOptimal approximately 500 calculations (~1.5 hours) were performed to find the minimum.
Similarly, one could search for alloys within a given composition range, with a liquidus temperature below XoC, with a desired freezing range, with a maximum or minimum amount of precipitates after annealing at YoC, with a density or shrinkage ratio within a given range, etc. One could also search for optimal annealing or rolling temperatures.
The development of FactOptimal is being supported by funding from the NSERC Magnesium Strategic Research Network. More information on the Network can be found at www.MagNET.ubc.ca.
The enthalpy-composition (H-X) diagram is defined in the Variables Window. In the Temperature frame you select 'enthalpy' from the drop-down menu and then you define enthalpy-maximum, temperature-minimum and the step in temperature. It is recommended that you select the option to plot the 'iso-thermal lines'.
The resulting diagram permits you to read at a glance the heat change associated with each stage of cooling a mixture (sensible heat during cooling a single phase, heat change during eutectic reactions, etc.) . An example of a enthalpy-composition diagram has been added to the Phase Diagram Slide Show.
A new model for the viscosity of single-phase liquid slags and glasses has been developed. It is distinct from other viscosity models in that it directly relates the viscosity to the structure of the melt, and the structure in turn is calculated from the thermodynamic description of the melt using the Modified Quasichemical Model.
The model requires very few parameters which were optimized to fit the experimental data for pure oxides and selected binary and ternary systems. The viscosities of multicomponent melts and glasses are then predicted by the model within experimental error limits without using any additional parameters.
The model has been checked against the experimental data available for Al2O3-B2O3-CaO-FeO-Fe2O3-K2O-MgO-MnO-Na2O-NiO-PbO-SiO2-TiO2-Ti2O3-ZnO-F melts and for Al2O3-B2O3-CaO-K2O-MgO-Na2O-PbO-SiO2 glasses.
The viscosity module is easy to use: you simply enter a composition (moles or grams), the temperature and click the "Calculate" button. A range of compositions and temperatures can be pasted from Excel and the results can be saved in an Excel or text file.
New Phase NamesFor example in the FToxid database, the clino-pyroxene phase was previously named FToxid-cPyr. In FactSage 6.2 there are now two clino-pyroxene phases, FToxid-cPyrA and FToxid-cPyrB. Hence, if the FToxid-cPyr phase was in your stored input file you will now receive a message that FToxid-cPyr is not located.
The following solution phases could not be located:
FToxid CPYR ... etc.
Proto-pyroxene (pPyr): replaced by pPyrA, pPyrB and pPyrC
Clino-pyroxene (cPyr): replaced by cPyrA and cPyrB
Ortho-pyroxene (oPyr): will appear as a possible solution only if MgO is present
Mg-Zn pyroxene (MgPy): replaced by pPyrC
Liq(Matte/Metal) (MAT2): replaced by MAT2A, MAT2B and MAT2C
Pyrrhotite (PYRR): replaced by PYRRA, PYRRB and PYRRC
MS2_ solution: name changed to MeS2
M2S_ solution: name changed to M3S2
FCrS_ solution: replaced by the stoichiometric compound FeCr2S4
Fe9S_ solution: replaced by the stoichiometric compound Fe9S10
HCPS – eliminated
fcc: replaced by fcc1
bcc: replacec by bcc1
hcp: replaced by hcp1
The number of binary and ternary systems compared with the previous version of the database is 204 (130) and 122 (7) respectively. While experimental data from original publications have been used in many cases, the large increase in system content is due, in large part, to the use of three major sources of information, namely
Use of these resources has enabled the general scarcity of experimental thermodynamic information for many noble metal systems to be compensated, while retaining a reasonable level of reliability of the resulting assessments.
In addition, the database has been updated and made compatible with assessments for noble metal-containing systems, originating from work carried out within the framework of COST Action 531, Lead-Free Solders. (Atlas of Phase Diagrams for Lead-Free Soldering compiled by A.T. Dinsdale, A.Watson, A. Kroupa, J. Vrestal, A. Zemanova, and J. Vizdal, published in 2008 by the European Science Foundation)
The following displays are only available if you have updated your installation with that particular version.
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