What's New in FactSage 5.3?
(Revised June 21, 2004)
The FactSage 5.3 update was released in June 2004. The update permits you to upgrade FactSage 5.0 (April 2001), or FactSage 5.1 (June 2002) or FactSage 5.2 (May 2003) to FactSage 5.3 (June 2004). There are no changes to the F*A*C*T databases - this will be done later this summer.
The following is a list of the important programming changes in 5.3 with respect to 5.2:-
The FactSage setup package has been completely rewritten using the popular 'Install Shield' software. This leads to a more robust and efficient installation operation. Updates of existing installations to FactSage 5.3 will still take place in the usual manner via the small wallet-sized CDs.
In the FactSage modules in addition to saving the system as a file number (for example Equilib files are saved as Equi*.dat where * = 1 to 9999) you may now save (or rename) it as a long name. For example you can save an Equilib system as say 1234 (file Equi1234.dat) or now as say 'My favorite slag example' (file EquiMy_favorite_slag_example.dat). Both types of files are listed and accessed within the modules in the usual way. The following FactSage files support long file names: Equilib (Equi*.dat), Equilib Results (Equi*.res), Reaction (Reac*.dat), Predom (Pred*.dat), EpH (EhPh*.dat), Phase Diagram (Phas*.dat), Mixtures and Streams (Mixt*.dat), Figures (*.fig).
For those FactSage modules that calculate and the plot figures (Equilib, Reaction, Phase Diagram, Predom, EpH, Results) a new 'Refresh' button has been added to the Axes Window. In this window the listed limits are generally those that were defined in the previous calculation. When the 'Refresh' button is clicked new minimim and maximum values are displayed using the limits of the current properties being plotted.
The list of FactSage directories (help, data, my files, ChemSage, etc.) obtained by clicking on 'Tools > List of FactSage Directories ...'. now includes the expiration date for leased programs.
FactSage databases now support 6-letter nicknames. For example it is planned to release the next generation of the FACT compound and solution databases later this summer. The databases will be stored under long nicknames.
The debugging program ('Tools > Debug Program > ..') has been improved and contains additional diagnostics for dongle and driver issues. As with earlier versions it offers two levels of diagnostics. In addition a special file (FSDebug.exe) can be run for those cases where FactSage has been installed as a File Server Only.
presentations for some of the modules have been updated and new presentations have been added.
'Information' on the SGTE alloy databases (SGSL) is now related to the elements you have entered. Alternatively, enter 'All' for details on all systems in the SGSL database. In order to assist in adding new databases to the FactSage list of databases, a 'Scan ...' button can now be pressed which lists all those databases that are available in the \FactSage directory that have not yet been added to the list.
Allotropes appear as s1, s2, s3, etc. Now liquid (l1, l2, l3..) and gas (g1, g2, g3 ..) isomers will be labeled in the same manner. Refer to the FactSage section (see above) about saving in long names in addition to file numbers 1 to 9999.
Predom and EpH
Refer to the FactSage section (see above) about saving in long names in addition to file numbers 1 to 9999.
In the Reactants Window the Macro Processing option (click on 'File > Macro processing > Macro processing - more' for info) has been greatly expanded - the number of macro commands and variables has been more than doubled. For example, you can now run Equilib as a background job and access and change the common input values (reactant amounts, product T, P, H or Delta H etc., species activities) in memory. You can read the input values from (or write values to) cells in an Excel spreadsheet and display the Worksheet in real time (via DDE and OLE). In the Reactants Window you can now import a list of reactants stored in a text file as new reactants to the system - click on 'Edit > Import reactants list ...'. Equilib can now import OLI aqueous data together with FACT, SGTE and other data and employ them in the equilibrium calculations with full or partial or no redox options in effect. In the Reactants Window databases are added to (of removed from) the FactSage list of databases via the Data Search drop down menu. In order to assist in adding new databases to the FactSage list of databases, a 'Scan ...' button can now be pressed which lists all those databases that are available in the \FactSage directory that have not yet been added to the list. In the Reactants Window when the "initial conditions" box is checked, you specify each reactant phase and temperature in order to calculate (or constain) the extensive property changes (Delata(H), etc.). In FactSage 5.3, when the "initial conditions" box is not checked, rather than being "greyed out" the initial conditions are now completely hidden (since they have no effect). In the Reactants Window when streams are reactants it is now possible to specify a per cent, %, amount of the input stream. For example, if the gaseous products of a previous calculation are stored in the stream '[Off-Gas]' then a reactant '50% [Off-Gas]' would mean only input 50% of the gas. In the Menu Window it is now possible to create and export Ascii ChemSage files (*.dat) from private FactSage read/write databases (possibly created by importing a ChemSage file into Equilib in the first place). For protected read-only databases (FACT, SGSL etc.) only binary files ( *.cst ) can be exported from Equilib. Click on 'File > ChemSage file > ASCII ...'. If the ASCII option is not available this means that at least one protected read-only database has been selected for the current system - to 'unselect' a database go to the Reactants Window and click on 'Data Search > Databases ... > ' and click on the appropriate "+" cell. In the Menu Window the Equilibrium calculate option 'open' for open systems in addition to the step size in Alpha you are now permitted to specify a step (or range) in temperature. In the Menu Window the Equilibrium calculate option 'predominant' has been refined and improved so that it now works in most cases. This mode applies to very large systems (for example more than 16 elements) where the number of species you want to use in the calculation exceeds the space available in the species selection (typically 700). This powerful option is used when you do not know or are not sure which gases, solids and liquids to include and which you can ignore in the limited species selection. Clearly you do not want to ignore a potentially important compound and gas species. By an iterative procedure this option selects for you all the important most dominant species. For details consult the worked example - click on 'File > Directories > Slide Show II - Advanced Features > File 14 Predominant ..'. In the Menu Window with mixed databases the 'suppress duplicates' option is activated (enabled) together with a new 'apply' button. When the 'apply' button is clicked this refreshes the currently selected gas, aqueous, pure liquid and pure solid selections - this is equivalent to first 'deselecting' and then 'selecting' each compound group. In the Menu Window of the current version, the intensive properties T and P each have their own input text boxes. But all the extensive properties H, S, V, Cp, etc. (and Delta H, Delta S, etc.) are located in the same combo box so that only one such property can be specified. In FactSage 5.3, the P text box has been enhanced by a 'P, log10(P), V or log10(V)' combo box. This permits a 'logarithmic' sweep of the pressure unit e.g. -6 0 1 would give seven calculations: P = 1E-6, 1E-5, 1E-4, 1E-3, 1E-2, 1E-1, 1 Also V and another extensive property (say Delta(H), as in bomb calorimetry calculations) can now both be specified at the same time (in which case T and P would be unspecified). In the Results Window it is now possible to display calculated densities of the stable phases and of the system. To activate simply click on the 'include molar volumes' checkbox in the Menu Window. In the FACT format the density will replace the 'a = 1.0000' of the stable phase and will appear as for example 'd= 2.3465 g.cm-3'. In both FACT and ChemSage formats the 'System density/g.cm-3' will be listed at the end. Note, in FACT format a species flagged with a "o" in the Results Window indicates the absence of any volume (i.e. density) data. On the other hand, a "V" denotes that in addition to the molar volume data, compressibility/expansivity data are also available for this (solid or liquid) species - that is, the displayed calculated densities will vary with temperature and pressure. In the Results Window it is now possible to save computed plasmas (gas phase with charged species including the electron) as streams - in the Results Window the equilibrated solution phase is exported as a [Stream] (click on 'Output > Stream File > Save stream file > Save solution > ...'). The plasma can then be imported as a reactant via the Reactants Window (click on 'Edit > Mixtures & Streams > Import a stream > ...') In the Results Window when plotting the results ('Output > Plot ...') in the Species Selection Window a 'show' drop down menu has been added so that you can decide which compound species (gas, aqueous, pure liquids, pure solids), solution phases, elements, etc. are to be displayed in the spreadsheet. In the Results Window of the current version you can specify the species and properties to save in a spreadsheet ('Output > Print or Save as ..> Spreadsheet Setup ... > Species Select ...'). For example 3 properties (say 'Mole', 'Activity' and 'Wt.%') and 4 species (Fe(liq), FeO(lq), C(s), O2(g)) currently generates 12 (3 x 4) columns in the spreadsheet. In FactSage 5.3 you can now specify different property lists for difference species (say a(C(s)), X(C(s)), a(FeO(lq)), P(O2) and Wt.%_Fe(lq) - 5 columns total) thus removing unwanted output and reducing the size of the spreadsheet In the Results Window when saving the calculated values in an Excel spreadsheet ('Output > Print or Save as ..> Save Excel Spreadsheet ...') you can now specify the top left cell (default 'A1') and Worksheet name (default 'Sheet1'). Also, if the file is currently open, the spreadsheet display will be refreshed (via OLE) with the new values and unlike the previous version the spreadsheet will remain open. In the Results Window it is now possible to save the calculated values in an Xml file, *.xml ('Output > Print or Save as ..> Xml file ...'). This file includes much more information (for example partial and integral solution properties, activity coefficients) than is currently stored in the Results (*.res) files values. The Xml file can be manipulated by a variety of commercial packages - for example it can be opened by a Windows Browser or imported into an Excel Worksheet.What is Xml? Xml stands for Extensible Markup Language, and is a subset of SGML and HTML. Xml is a globally accepted cross-platform way of managing and communicating data and information, and the syntax of Xml is standardized. For example, visit www.matml.org for a explanation of how Xml files are used to distribute materials property data on the internet In the Results Window it is now possible to run a new program (FactXml) that manipulates the FactSage Xml files (see previously section) and displays the equilibrium results in various user-defined formats - click on 'Output > Run FactXml ...'. You can change the temperature, pressure, mass and energy units, cut-off limits, colors, and much more, without having to recalculate. FactXml is an experimental program that will no doubt be enhanced in future releases. Refer to the FactSage section (see above) about saving in long names in addition to file numbers 1 to 9999.
In the Menu Window a new option "O - Only plot this single phase" has been added to the extended menu on solution species - point to the "+" column of a solution phase (for example FACT-SALT or FACT-SLAG) in the Solution Species frame and click the mouse-right-button and select "O - Only plot this single phase". The resulting phase diagram will only plot the limits of the selected "O" phase. For a liquid solution this would be the liquidus boundary. If several isothermal Gibbs ternary phase diagrams at various temperatures are calculated in this manner and then superimposed in the Figure module, the resulting figure is a polythermal projection of the phase (e.g. liquidus) surface.
A completely new Optimize program (also called OptiSage) has been written. It employs optimization functions that are currently part of the ChemSage module. Click on the 'Optimize Slide Show' for full details.
In the Species Selection Window a 'show' drop down menu has been added so that you can decide which compound species (gas, aqueous, pure liquids, pure solids), solution phases, elements, etc. are to be displayed in the spreadsheet.
- remains unchanged. This module gives a very efficient but crude display of a figure. It employs little computer memory and is useful for displaying several figures at the same time. However for high quality displays, editing and manipulating use the Figure module instead.
The file name bug associated with 'save all types' has been fixed. When superimposing two or more figures, it is now possible to select more than one file in the "Open File" window. This is useful for example when several isothermal Gibbs ternary phase diagrams at various temperatures have been calculated and stored in various *.fig files. When all the files are superimposed into one figure the result is the polythermal projection of the phases. The template now includes fonts for the labels. X- and Y-axes in temperature or pressure may be converted to other units, for example TC -> TK, TF -> TC, Pbar -> Ptorr, Patm -> Pbar, etc. - click on 'Edit > Change Scale ...'.
The importation of ChemSage files into the FactSage compound and solution databases is maintained and supported. The number of components remains at 32. In Equilib it is now possible to create and export Ascii ChemSage files (*.dat) from private FactSage read/write databases (possibly created by importing ChemSage file into Equilib in the first place). For protected read-only databases (FACT, SGSL etc.) only binary files ( *.cst ) can be exported from Equilib.