What's New in FactSage 5.4?

(Revised August, 2005)

FactSage 5.4 Update:

The FactSage 5.4 update was released in August 2005. The update permits you to upgrade FactSage 5.0 (or update/refresh any more recent version 5.1, 5.2, ... etc.) to FactSage 5.4 (August 2005). If you wish to install FactSage 5.4 on a new PC then you must first install the original FactSage 5.0 package (April 2001).

In order to upgrade to the complete FactSage 5.4 package you must run two programs:

• Update54.exe updates/refreshes the software, and
• Date54.exe updates/refreshes the databases.

In November 2004 we listed the important database and programming changes in 5.3.1 with respect to 5.3 - these are also included in this document. What follows is a list all the important database and programming changes in FactSage 5.4 (August 2005) with respect to FactSage 5.3 (July 2004).

New Databases:

New databases were released with FactSage 5.3.1 (November 2004) - FToxid, FTsalt, FThall, FThelg, FTmisc, FSlite, FSstel, SGTE, and FSnobl. Additional new databases have been released with FactSage 5.4 (August 2005) - FScopp, FSlead, FSupsi, SGnucl and TDnucl.

• For a summary of the FactSage databases click on FactSage - Summary of Databases .

• For a presentation of all (old and new) databases that are FactSage 5.4 compatible click on FactSage Database Documentation.

• For a list of all database file names (going back to FACT-Win 3.05, 1999) click on List of Database Files.

The old FACT solution database (FS50Soln.sda) has been greatly extended and updated, and has been subdivided into the new FToxid, FTsalt, FThall, FTmisc and FThelg solution databases, each containing data for a group of systems (oxides, salts, etc.). Since November 2004 (FactSage 5.3.1) changes and additions have been carried out on most of these databases. Those clients who are have already installed the new databases (Data531.exe) should refresh the data by running Data54.exe.

In FactSage 5.4 it is no longer necessary to add the new public FACT, FactSage, SGTE etc. databases to the 'List of Databases' - this is now done automatically by FactSage. In previous versions whenever a new public database was stored on the PC then it was necessaery to 'inform FactSage of the new database'. Typically you would run 'View Data', click on 'Add', browse and locate the new databases, etc. For new public databases stored in \FACTDATA this is no longer necessary (however this still applies to new private databases copied to the PC - note, it is highly recommended NOT to store private databases in \FACTDATA).

BINS – free binary alloy database:

A free alloy database, BINS, is distributed with the 5.4 update. It contains 115 of the binary systems from the SGTE(2004) alloy databases. The database contains model parameters for binary systems only.

In addition to inspecting the data via the ViewData and Compound modules, you may also access and edit the solution data using the Solution module. This will provide a clearer understanding both of the models used by SGTE in describing the thermodynamic properties of different solid and liquid phases. The data for the free systems may also be useful as a basis for developing your own database with the new OptiSage optimization module, especially because of their compatibility with all other SGTE databases.

Note that this free BINS database is intended for calculation of phase equilibria in BINARY systems only. The database does not contain any ternary model parameters. The database can NOT be used for calculations in ternary and higher-order systems, as this will almost certainly result in totally incorrect results.

Database Documentation and Diagrams:

In addition to the new databases, the major changes relate to extensive new documentation and new calculated phase diagrams (*.fig files), for example:

• Extensive documentation is available on the FACT (FToxid, FTsalt, FThall, FThelg, FTmisc), FactSage (FSlite, FSstel, FScopp, FSlead, FSupsi), SGTE (SGTE, FSnobl and SGnucl) and Thermodata (TDnucl) databases. In many cases the documentation includes a list of references and calculated phase diagrams. The documentation and phase diagrams can be consulted in various ways:
  • In the FactSage Menu Window click on the new 'Documentation' button located in the Database group - this opens the FactSage browser (see below). Even if you do not have access to the new databases you can consult the new database documentation. Even experienced FactSage users are encouraged to read this documentation carefully particularly the section “How to Use the databases with FactSage 5.4”. This is because with new databases there are many new features, not only in the content of the databases but also in the way they are organized and used in species selection, etc. (for example FACT-SLAGB in the old database does not mean the same as FToxid-SLAGB in the new database).

  • Within the Equilib and Phase Diagram modules, when employing the new FACT databases (FToxid, FTsalt, FThall, FThelg, FTmisc) in a calculation additional help for each phase can be displayed via the Menu Window - in the 'Solution' group click on the 'Full Name ' column of the phase of interest. In addition to the usual summary you will see an 'information' button that can be clicked for the additional documentation.

  • For the FThall, FSlite, FSstel, FSnobl, FSupsi, FSlead, SGTE, SGnucl and TDnucl databases, calculated phase diagrams are stored as in subdirectories of the FactSage 'Help' directory and can be displayed by the FactSage Browser (see below) or the Figure module. To display the full path to 'Help Directory' in the Menu Window click on 'Tools > FactSage version, directories ... '.

  • If you have purchased or leased any of the FSlite, FSstel, FSnobl, FScopp, FSlead, SGTE and SGnucl, the Phas*.dat files that generate the phase diagrams described above are accessible via the Examples Directory - in the Phae Diagram Components Window click on 'File > Directories ' and select FSlite, FSstel, ... etc. (These names only appear for those databases that you can access.)

• The Slide Show presentation for OptiSage has been revised and additional slides added. Slide show presentations for the modules Solution, Reaction, Predom, View Figure and Figure have been updated (a table of contents has been inserted). All slide shows are available as both Microsoft PowerPoint (*.ppt) and Adobe Acrobat (*.pdf) Presentations.

FactSage Installation:

• A FactSage client installation on the network now loads and runs almost as efficiently as a standalone PC version. If loading is still slow then check that anti-virus programs (Norton for example) are deactivated for the client FactSage directory (FactSage modules may contain bugs but should not contain viruses!)

• The latest device drivers (version 4.96) should overcome dongle problems related to Windows XP (including SP2 and 64-bit installations). After 5.4 has been installed to load the most recent drivers click on 'Tools > MemoHASP ... > Install drivers ...'.

FactSage Browser:

A FactSage browser has been written to access the FactSage htm, fig and associated documentation files. The browser is highly efficient and particularly designed for the FactSage environment. For example, it displays a 'tree-view' index of the database documentation and enables you to rapidly 'open' fig files (i.e. phase diagrams) in a FactSage Viewer environment - this is not possible with Explorer or Netscape.

In 5.4 a 'Search phase diagram' feature has been added to the browser. For example if you enter 'O Fe' the browser will list to all the calculated phase diagrams with these elements: Fe-O, FeO-NiO, Cr2O3-Fe2O3, etc. You then click on the listed name to display the diagram.

FactSage Modules

View Data:

• In 5.4 you no longer need to 'Add to the list' any new public databases. In the past it was always necessary to click on 'File > Add ... etc. ', browse in the \FACTDATA directory, and then select those new database files to be added to the FactSage list of databases. Any new FACT, FactSage, SGTE etc. database stored in the FACTDATA directory will now be automatically be added 'Added to the list' by the program when you first run FactSage (note that this does not apply to new private databases). You can then check the status of all the databases by clicking on the 'Summary ...' button - see next.

• It is possible to get a detailed summary (including the file properties, expiration dates, data Read-Only or Read/Write) of all the databases in a given directory - click on the new 'Summary ...' button (or in Equilib/Phase Diagram module of the Reactants/Components Window click on 'Data Search > Databases > File > Add .. > Summary'). This is particularly useful when there are many databases stored on the PC and you want to know if anything has been overlooked and should be added to the list of databases connected to FactSage. You may also click on the 'Scan' button to access one database at a time.

• The graphics output (*.fig file) for compound properties (Cp, G, H and S) has been improved and the colors redefined (red for gas, blue for liquid, green and others for solids). The resulting diagram is now opened in the Figure shell (was View Figure) - this permits editing, saving, exporting, etc.

Reaction:

• For isothermal reactions the Delta(G) column may replaced by the electomotive force, E(volts), where
  

  E(volts) = - Delta(G)/nF, where n = the charge (electrons), F = Faraday's constant (96 485...)

  This option is particularly useful for aqueous reactions. In the Reaction Table Window click on 'Output > E(volts) ... '. Note you also have the option to change the value of n (default n = 1).

Equilib:

• In Equilib 5.4 it is no longer necessary to 'Add to the list' any new public databases - see View Data above for details.

• In Equilib 5.4 it is no longer necessary to select at least one solution database (you must however use at least one compound database). That is, your Equilib calculation can simply be with one or more compound databases.

• In Equilib 5.4 it is no longer necessary to select the ELEM database if data are missing for the standard state elements (a common occurrence in ChemSage files). Even when the ELEM database is not on your list of databases the program automatically locates the necessary elemental data when required - this operation is completely transparent to the user. (However do NOT delete the ELEM database from the FACTDATA directory since it is still required by FactSage.)

• In Equilib 5.4 when loading a previously stored system (Equi*.dat file) if one or more of the databases used in the stored system can no longer be found you now get a warning message 'The following databases could not be located ...'.

• In Equilib 5.4, by default the maximum number of selected product species is 700 and the number of selected product solutions is 30. This setting is referred to as the Equilib Regular Version. These limits are listed in the Equilib Menu Window and are the same as in FactSage 5.3.

  In FactSage 5.4 you can install an Equilib Extended Version and increase the maximum number of selected product species to 1500 and the number of selected product solutions to 40. (Note: - unlike Factsage 5.3.1, installation of the Equilib versions is now done via the FactSage Menu Window - click on 'Tools > Equilib ...').

  Fast PCs with lots of RAM and free disk space will notice no difference in calculation speeds between the two versions. On the other hand a slow PC with little memory may see a big change in performance – in such a case the Equilib Extended Version may refuse to load. Simply install the regular version as described above

• A very useful new target variable has been added to Equilib 5.4. The composition of a solution phase - species mass (or mole) fraction or total element content mass (or atom) fraction - can now be specified as a target variable (in addition to the other targets: Formation, Precipitate & Scheil). For example, if <A> is included in the reactants but not specified (blank) in the Menu Window, and at the same time the composition (say total oxygen content in FACT-FeLq solution) is the target variable, then Equilib will try and calculate the <A> that satisfies the composition value. Rather than <A>, if the product temperature is undefined, then Equilib will try and calculate the T that satisfies the composition value, and so on for undefined product P, or H etc. For sample calculations consult 'Slide Show II - Advanced Features' - in the Equilib Reactants Window click on 'File > Directories >Slide Show II - Advanced Features' and go to the bottom of the list for examples of 'Composition target (option C)'.

• Currently (in FactSage 5.3) if the activity of one or more species is defined then the product T, P (and A) must also be specified. In 5.4 the activity of a compound species has been added to the list of possible compound target variables. For example, if <A> is included in the reactants but not specified (blank) in the Menu Window, and at the same time the activity (say oxygen partial pressure of O2 in the gas phase) is the target variable, then Equilib will try and calculate the <A> that satisfies the activity value. Rather than <A>, if the product temperature is undefined, then Equilib will try and calculate the T that satisfies the activity value, and so on for undefined product P, or H etc.

• Extensive additions to the macro processing library of commands:
  - new SET commands to modify (add or remove) the species selection
  - permit saving the modifications in an Equi*.dat file.
  - new string functions: LCASE, UCASE, LEFT, RIGHT, TRIM, LEN.
  - new number formating functions: FORMATE, FORMATF, FORMATI.
  - new mathematical functions: ABS, EXP, FIX, INT, LN, LOG10, SQRT.
  - new mathematical operators: + - * X / ^ **
  - new OLE commands to manipulate the width (height, format, fit, contents, etc.) of Excel Worksheet cells (columns, rows, names, ranges).
  - INSERT "FileName.mac" to insert macro file inside another macro file. The inserted file may itself contain INSERT commands, which in turn contain more INSERTS, and so on.
  - new WINDOWS LOGOFF (REBOOT or SHUTDOWN) command to quit & logoff.
  

• A list of all your ChemSage files (*.cst, *.dat), including a brief summary of their contents and status, can be displayed via the Reactants Window - click on 'File > ChemSage Files > Summary ...'

• FACT Xml: - in the Equilib Results Window click on the Xml Icon (or click on 'Output > Run FACT Xml ...').

• This module was introduced last year on a trial basis. It enables you to store the Results in an XML file and dynamically manipulate the display that is normally viewed as FACT and ChemSage formats in the Results Window.
• With FACT Xml you can change the display formats and mix the output units. For example you could specify that in the same Results Window:- only stable phases be displayed, the gas phase be given in mole fractions of no more then 4 significant digits, the solution be given in terms of wt% of elements (ex: CaO-SiO2 slag is reported as wt% Ca, wt% Si & wt% O), the pure compounds be ordered alphabetically and mass reported in lbs, and much more.
• Unlike the Equilib Results Window, many FACT Xml windows may be displayed at the same time for the many different Equilib results that could go back to when you ran the first calculation.
• In 5.4 new mass units for components in Gas and Solutions phases are now available. Also a choice is made between “grams” and “wt. %”, that is components within one phase can be displayed as gram amounts or as wt.% to see the relative amounts. Units settings are now saved in templates and consequently can be applied to any system. A list of recently used templates is now available and one can chose a “favorite” template to be used as default setting.
• In 5.4 for multipage calculations you can show the changes in product amounts from page to page, or with respect to a particular page - click on 'Options > General > Show changes in results ...'.

• In Phase Diagram 5.4 it is no longer necessary to 'Add to the list' any new public databases. - see View Data above for details.

• In Phase Diagram 5.4 it is no longer necessary to select at least one solution database - see Equilib above for details.

• In Phase Diagram 5.4 it is no longer necessary to select the ELEM database if data are missing for the standard state elements - see Equilib above for details.

• In Equilib 5.4 when loading a previously stored system (Phas*.dat file) if one or more of the databases used in the stored system can no longer be found you now get a warning message 'The following databases could not be located ...'.

OptiSage:

• Several changes include writing compound databases, initial temperature and pressure of a stream (dHmix).

• More than one "Measured Variable" can now be entered .

• Optimization of excess volumes Figure.

• Save as a *.PDF file (still under development)

Elsewhere in FactSage 5.4 some programming changes have been made and bugs (both old and new) located in FactSage 5.3 and 5.3.1 have been fixed. The changes include:

FactSage databases with 6-letter nicknames are supported in all the modules.

In Phase Diagram it is possible to merge a dilute user-defined ideal solution into a real solution (this was already possible in Equilib).

The Stop/Kill option in Equilib/Phase Diagram works on all Windows platforms. The % / progress bar has been modified for Equilib transition calculations.

Empty *.dat solution files are ignored.

Read-only solution files on a user's PC are accessible.

'Tools' options have been activated and unwanted error messages have been removed from Compound.

Run-time errors: 'EpH' related to the optional element, and 'error 9' when FactSage starts up, have been fixed.