FactSageTM - Frequently Asked Questions - FAQ

(Revised January 2007)
FactSage^TM is a thermochemical software and database package developed jointly between Thermfact/CRCT (Montreal, Canada) www.crct.polymtl.ca and GTT-Technologies (Aachen, Germany) www.gtt-technologies.de and is the result of over 25 years of collaborative efforts.     The FactSage web site is www.factsage.com.

FactSage 5.5 was released in January 2007. For details on the programming and database changes click on What's New in FactSage 5.5?

To contact us please send an e-mail to crct@polymtl.ca (Montreal, Canada) or info@gtt-technologies.de (Aachen, Germany).

A copy of this FAQ is stored on the FactSage CD. The most recent version is maintained on our websites.

1. Introduction:

2. Data - Databases:

2.6 What is the purpose of the element database ELEM?
2.7 Can I see the parameters stored in the F*A*C*T and SGTE solution databases?
2.8 In the F*A*C*T compound database, why is Cp(T) data for Nd(g) specified over the small range 295-300 K?
2.9 How do Client PCs access the Server Compound and Solution databases? How are the Server and Client databases updated?
2.10 What are the thermodynamic properties of the electron gas, e[-](g)?

3. Windows Versions:

4. Installion Problems - Network Issues:

4.6 When I try and install a Client version and specify this path I get 'FactSage Network File Server not found'. What do I do?
4.7 My company has a site license. Can I install FactSage on my home computer? Can I take my laptop with me on trips?
4.8 Can I install both a client version and also a standalone version on the same PC?
4.9 Our company has several client PCs connected to the network. If I take the client PC home will it work with a dongle?
4.10 I have installed FactSage as a client (or standalone) but want to change it to a standalone (or client). What do I do?

5. Running - Passwords - Dongles:

5.6 A program appears to be hung up in a calculation. How can I get it to stop - Ctrl-Alt-Del?
5.7 What is meaning of 'Start > Programs > FactSage Thermo... > (empty)'?
5.8 I am a new user and need help. Where is the documentation?

6. Equilib and Phase Diagram Programs:

6.6 I am unable to include SO4 ion as a reactant in Equilib. How do I access the ions?
6.7 I keep seeing gaseous ions (or aqueous ions or organic molecules). How do I get rid of them?
6.8 How do I do plasma calculations? Are there data for gaseous ions?
6.9 How do I include organic molecules CxHy... for large values of x?
6.10 I have some questions on "Post-Calculation" in the List Window.

6.11 What is the purpose of the "include molar volumes" check box in the Menu Window?
6.12 For solid phases what is the difference between "S", "S1" and "S2"?
6.13 How can I fix an activity for a component in a slag system, for example a(CaO(liq)) in CaO-Al2O3-SiO2 (FACT-SLAG)?
6.14 How do I best calculate and plot the vapour pressure?
6.15 In Equilib can I mix mass units - for example 1 mole O2 + 2 grams FeS?

6.16 Can I export the results in the form of an Excel spreadsheet or graph?
6.17 When calculating the Ti-Al phase diagram why do I see odd looking phase boundaries for the TiAl and Ti3Al phases?
6.18 What is the purpose of the phase B2_BCC!BCC_A2 in the SGTE (SGSLsoln) solution database?
6.19 Where are the intermetallic compounds that are supposed to be part of the SGTE solution database?
6.20 Why is cementite a compound Fe3C in the compound database (SGSLbase) and a solution Fe-Cr-C in the solution database (SGSLSoln)?

6.21 In Phase Diagram can I calculate and plot tie-lines?
6.22 In Phase Diagram can I calculate the equilibrium at any point on the diagram?
6.23 How can I stop the program from calculating?
6.24 In the Equilib output what does "the solution is unstable" mean?

7. Figure and Viewer Programs

8. Other Programs:

9. ChemSage Files:

10. Other Error Messages and Bugs:

1. Introduction

1.1 What is in the FactSage package? What are the leasing and purchase options?

FactSage^TM is a thermochemical software and database package developed jointly between Thermfact/CRCT (Montreal) and GTT-Technologies (Aachen) and is the result of over 25 years of collaborative efforts. FactSage is available on CD-ROM for use on a PC running under Windows 98, 2000, Millennium, XP or NT (SP4, SP5 or SP6). The PC must have at least 128 MB RAM (recommend 256) and 500 MB free disk space. It is recommended that the PC be at least 200 MHz (recommend over 800).

• FactSage includes the following modules in a Windows environment:
  • Slide Show - slide show presentations of the modules including sample inputs - good for teaching and getting started
  • View Data - examine stored compound data (Cp(T), H, S, G, etc.) and list the solutions
  • Compound - enter pure substances data (Cp(T), H298, S298, etc.) in your private compound database
  • Solution - enter non-ideal mixing properties in your private solution database
  • Reaction - calculate the thermochemical properties of a species or chemical reaction
  • Predom - calculate and plot isothermal 1-, 2- and 3-metal predominance area diagrams using compound databases
  • EpH - calculate and plot 1-, 2- and 3-metal Eph (Pourbaix) diagrams using compound databases
  • Equilib - Gibbs energy minimization module featuring ChemSage for treating complex heterogeneous equilibrium using compound and solution databases - our most popular program
  • Phase Diagram - calculate and plot phase diagrams using compound and solution databases - also very popluar
  • OptiSage - optimization of thermodynamic and phase diagram data
  • Results - graphics program for treating Equilib Results files
  • Mixture - edit mixtures and streams for input to Equilib
  • Figure - manipulate, edit and plot figure and phase diagrams already calculated by FactSage
  • Fact-XML - customize and plot Equilib results
• Normally the FactSage package includes either the F*A*C*T or SGTE compound and solution databases (you can get both if you want) with maintenance, support and updates to programs and databases.
• FactSage may be installed on a server for use at the site, or on a limited number of PCs for individuals.
• Site licenses enable FactSage to be used by all personnel at a geographical site.
• Special academic rates are available.

For information on leasing or purchasing and a list of agents go to www.factsage.com.

FactSage is a thermochemical software and database package that runs under Microsoft Windows 98, NT4 (SP4, SP5, SP6), Millennium, 2000 or XP. It requires a fast computer (minimum Pentium 200, recommend over 800) with at least 128 MB RAM (recommend 256) and 500 MB free disk space.

FactSage can be installed as a 1. Standalone, 2. Network File Server or 3. Network Client version on a local hard disk on the PC.

• Standalone means one version of FactSage on the PC. The program can not be accessed by other PCs. The Standalone PC requires a security key (dongle) attached to the printer port. You will still be able to run the printer.

• Network File Server means one public version of FactSage on the PC. The files can be read and copied by other PCs (Network Clients) but there will be no write operations to the server. The server directory is 'share read-only'. The Network File Server PC requires a computer password.

• Network Client means that the PC is accessing FactSage files already installed on another PC (Network File Server). The Network Client does not require a password or a dongle - only the Network File Server requires a password.

For the most recent detailed information including screenshots of the various stages go to www.factsage.com and click on 'Installation Instructions'.

Industrial users with current maintenance and update service status are allowed a free attendance to 1 workshop per year for 1 person from their company. Each participant also bears the cost of his/her transportation, lodging and most meals (breakfast is usually included at your hotel; we provide lunch each day during the workshop; and dinner 1 evening for the entire group.).

Annual workshops are held in Montreal (Canada), Trumansburg (NY, U.S.A.) and Aachen (Germany). For complete list of upcoming FactSage workshops and short courses installation go to www.factsage.com and click on 'Conferences and Workshops'.

North America

• The annual F*A*C*T Workshop and Conference is held in Montreal at the Centre for Research in Computational Thermochemistry (CRCT) for 2-1/2 days, generally late May from Monday to Wednesday. For the latest details check out F*A*C*T News

• The Spencer Group (Ithaca, New York) organizes an annual thermochemical workshop at Cornell University generally during the week of Columbus Day (USA) / Thanksgiving Day (Canada). Members of the CRCT Group (Montreal) assist in the presentations.

Europe

• GTT-Technologies regularly organizes training sessions in Germany. For the latest details check out GTT-Technologies.

FactSage^TM is a thermochemical software and database package developed jointly between Thermfact/CRCT (Montreal) and GTT-Technologies (Aachen) and is the result of over 25 years of collaborative efforts. It is the fusion of two well-known software packages in the field of computational thermochemistry: FACT-Win (formerly F*A*C*T) and ChemSage (formerly SOLGASMIX). It consists of a series of modules that access and manipulate thermodynamic databases and perform various calculations. Some of the FactSage modules (Equilib, Phase Diagram, OptiSage) employ the Gibbs energy minimizer of ChemSage.

Thermfact Ltd. holds copyright and exclusive ownership of the following products:

• FactSage programs except for the ChemSage components in Factsage.dll.
• F*A*C*T compound and solution databases.

GTT-Technologies holds copyright and exclusive ownership of the following products:

• ChemSage components in Factsage.dll.
• ChemApp - the programmable object code used for the development of user-defined applications
• SimuSage - the process simulation package

Unless the bug is very serious we do not send out updates. In most cases we suggest a way to handle or avoid the bug.

1.6 What's new in FactSage 5.5?

For details on the programming changes in FactSage please click on What's New in FactSage 5.5?

1.7 When is the release date of the next version of FactSage?

For the past few years we have released each version of FactSage after the annual F*A*C*T Workshop and Conference that is held in Montreal in May. We plan to maintain this tradition.

1.8 Do you have a demonstration version of FactSage?

Sorry, not at this time.

2. Data - Databases

2.1 What databases are currently available in FactSage?

In FactSage you can access two types of thermochemical databases - compound (i.e. pure substances) and real solutions. Compound databases are mainly for stoichiometric solid, liquid and gaseous species such as SiO₂(s), FeS(liq), SO₂(g). Allotropes (for example graphite C(s1) and diamond C(s2)) and isomers (for example ethylene C₂H₄O(liq1) and acetylene C₂H₄O (liq2)) may be included. Data on a few non-stoichiometric compounds such as FeO_x (x = 0.947) are also stored. Depending on the type of phase (solid, liquid, gas) and data availability, the stored properties include Delta H(formation, 298.15K, 1bar), S(298.15K, 1bar), Cp(T), magnetic coefficients (Curie or Neel Temperature and magnetic moment), molar volumes (298.15K, 1bar) coupled with expansivities and compressibilities as functions of T. Dilute aqueous solution data (Henrian activity coefficients) and non-ideal gas properties (using T_crit., P_crit., V_crit., the acentric factor (omega) and the dipole moment) are also stored in the compound databases.

Solution data are for solid and liquid alloys, concentrated aqueous solutions, ceramics, salts, mattes, slags etc. The data are stored in the form of Gibbs energy functions for the phase constituents and parameters for the excess Gibbs energy of mixing between the phase constituents. FactSage supports 14 different solution models including simple polynomial models such as the Redlich-Kister or the Legendre polynomial combined with different higher order extrapolations (Muggianu, Kohler, Toop), the quasichemical model, Pitzer parameters and sublattice models. Additional solution models are planned.

Complete details on the databases are available by clicking on 'Documentation' button in the FactSage main menu. For a presentation of the FACT, FactSage and SGTE databases that are FactSage compatible click on FactSage - Summary of Databases.

With the FactSage package you would normally get either the F*A*C*T⁺ or SGTE⁺⁺ databases - as you wish. You can also obtain both databases (for an additional cost).

Other databases are planned for the future including OLI aqueous solution database from Oli Systems, Inc. (see aqueous databases below), a light alloys database based on the European COST507 project, ThermoTech Ni, Al, Fe and Ti alloy databases, AEA and Thermodata databases for nuclear applications, etc. In most cases, an additional fee will be charged.

You can also create your own private databases using the Compound and Solution programs. With the OptiSage program you can utilize experimental phase diagram and thermodynamic data in order to obtain the coefficients of G-functions of compounds or of the constituents of solid and liquid solution phases as well as the coefficients of excess Gibbs energy models for the solutions.

Furthermore, if you are a ChemSage user, you can convert ChemSage data files into FactSage compatible databases - see the section on ChemSage Files.

For dilute solutions there are several hundred aqueous species stored in the F*A*C*T compound database. For concentrated solutions there are Pitzer parameters for over 200 species stored in the F*A*C*T solution database (FACT-PITZ).

Various aqueous database projects are planned for the next release:

• Access (for a supplementary fee) to the databases of OLI Systems Inc. for aqueous solutions and solid precipitates for 80 elements from -50^o to 300^oC, from 0 to 1,500 bar, and for concentrations up to saturation.
• A new solution phase (FACT-HELG) of parameters for the modified Helgeson-Kirkham-Flowers (HKF) equation of state for the standard state properties of aqueous solutes for about 1340 species will be added to the F*A*C*T solution database.. This equation of state extends property calculations to high temperatures and pressures.
• A concentrated aqueous solution model based on the Pitzer formalism and capable of use over an extended temperature range will be included in the FactSage software.
• The zero parameter Debye-Huckel and Davies models for dilute aqueous solutions will be included in the FactSage software. You will be able to choose between the existing ideal solution model, these models or concentrated aqueous solution models.
• Pure water properties - it is intended to enable users to be able to choose to calculate the properties of pure water liquid and vapour from any of the equations of state by Haar Gallagher and Kell (1984), by Hill (1991), by IAPWS95 (1995) and by IAPWS-IF97 (1997), as well as by the current simple heat capacity model.

Yes you can. You can include other databases as well - for example private data imported from a ChemSage file.

In most cases you would be using the Equilib and Phase Diagram programs where there is provision to ignore duplicate compounds. For example you could request the program to always use say F*A*C*T compound data and only use SGTE compound data if F*A*C*T data are not available, or visa versa.

On the other hand the solution databases are very different. F*A*C*T data are mainly for non-alloy systems (slags, mattes, ceramics) whereas SGTE data are for alloys. You could do calculations using say the F*A*C*T slag, ceramic and matte data with say the SGTE solid and liquid alloy solutions. Note that you must always use the SGSL compound database (for intermetallic compounds) together with the SGSL solution database since alloy systems contain both stoichiometric compounds and solutions.

Complete details on the databases are available by clicking on 'Documentation' button in the FactSage main menu. For a presentation of the FACT, FactSage and SGTE databases that are FactSage compatible click on FactSage - Summary of Databases.

Yes if you are interested in a combination of phases that are mutually exclusively stored in the F*A*C*T and the SGTE databases. This holds for example for calculations of corrosion of alloys. The alloy phase data are stored in the SGSLbase and SGSLsoln database files whereas the possible corrosion products (oxides or salts, both as solutions or pure substances) are contained in the FS50Base and FS50Soln database files.

If you are using the FACT or SGPS compound database you have no need for the ELEM element database. In order to avoid uneccessary duplication of species we recommend that you remove ELEM from your calculations.

Some of the FactSage modules (Reaction, Predom, EpH, Equilib, Phase Diagram) require data for the standard state elements. A user with private data (for example an imported ChemSage file) may not wish to include all the F*A*C*T or SGTE compound species in his calculations, but at the same time his limited databases may be missing the standard state elements. The ELEM database provides the necessary standard state information on the elements - the data in ELEM are taken from the F*A*C*T and SGTE compound databases (FACT and SGPS).

The parameters stored in these databases cannot be inspected with the program Solution. However, users who wish to have access to the parameters (for example, to extend or modify the databases by optimizaton of new data) should contact us. In may cases we will be pleased to prepare for you limited subsets (for a restricted number of components) that you can install as "private" databases that can be inspected and edited.

The reported data for Nd(g) includes a constant value for Cp at 298.15 K. Since Cp values are temperature dependent, this implies the Cp data will be imprecise at other temperatures. Nevertheless it will remain fairly constant over a few degrees and we have applied a conservative range of 5 K. Outside this temperature range in Equilib, for example, the species will be flagged with a 'T'.

When a Client PC first runs FactSage all databases and support files on the Server (i.e. all files of the type .sda, .sdb, .cdb, .crf, .htm and .txt) are copied or updated in the FactData directory of the Client PC (typically c:\FactSage\FactData). Any changes made to the Server databases will be automatically made to the Client PC databases the next time the Client PC runs FactSage.

These values are hard wired into the modules:

e[-](g): mol. wt. = 0.00054876, DH(298K) = 0, S(298K)= 4.988 cal/mol, Cp (const) = 4.968 cal/mol-K

3.1 Does FactSage run under Windows 2000? Millennium? XP? Which Windows version is best?

FactSage will run under Windows 98, NT4, 2000, Millennium and XP. You need a computer with at least 128 MB RAM, 500 MB free disk space that runs at over 200 MHz. We find there is little difference in performance between the various versions of Windows.

The best way to improve the performance is increase the computer speed and RAM. We recommend a PC with 256 MB RAM operating at over 800 MHz .

3.2 Under Windows XP only the Administrator can run FactSage. How can I get a Regular User to access FactSage?

The Administrator can install and run FactSage however a Regular User may not be able to access FactSage and its folder, or may see error messages such as Run-time error '75': Path/File access error. In such a case the Administrator must give the Regular User permission to access and change files in the FactSage directory.

Run FactSage 5.5 (or more recent) and click on the menu bar 'Tools > Windows XP > Permit regular users access to FactSage ...' and FactSage will try to permit regular users access to the FactSage folder and its sub-folders.

If this does not work then ask an XP expert for help. For example access to the FactSage directory can be controlled via the CACLS command.

4. Installion Problems - Network Issues

4.1 I am the network manager and I can not figure out how to install FactSage on the client PC. Any ideas?

On the FactSage CD-Rom please consult the file Readme.txt. It explains in detail

Installing FactSage on the PC

Installing FactSage as a Standalone PC

Installing FactSage as a Network File Server PC

Installing FactSage as a Network Client PC

When installation is complete and the FactSage-Setup runs OK you will need to send us a request for the network password. Please consult the file 'Server.txt' you will find in the FactSage directory of the server PC.

For the most recent detailed information including screenshots of the various stages go to www.factsage.com and click on 'Installation Instructions'.

The server acts as a read-only file server. When FactSage is run on the client PC the necessary files are copied from the server and loaded into the memory of the client PC. The client PC does all the calculations and i/o - there are no write operations to the Server disks.

Generally you would expect a Standalone installation to be slightly faster than a Client version when the FactSage program and it modules are first called. However the following points should also be considered.

• In FactSage, for a Server/Client installation, all help files are installed on the Server but the all the executable files and compound and solution databases are installed on each Client PC.
• Any FactSage program update will normally only require the Server to be updated.
• For a Server/Client installation only one password is required (for the Server) and so there is no limit to the number of Client PCs.

This may cause problems and is not recommended.

For the most recent detailed information including screenshots of the various stages go to www.factsage.com and click on 'Installation Instructions'.

This is a common situation with work stations where paths start with \\. You may want to ask your Network Manager to show you how to specify on your PC a network path with a letter (for example p:\) that is equivalent to your server path. For example open 'Explore' (by clicking on Start with the mouse right button) then 'Explore > Tools > Map Network Drive ...' etc.

For the most recent detailed information including screenshots of the various stages go to www.factsage.com and click on 'Installation Instructions'.

Let us say on the network the public server path is 'p:\FactSage'. That is, the installation program will look for 'FactSage.exe' in the directory 'p:\FactSage' (ie the installation program is hunting for 'p:\FactSage\FactSage.exe'). If your map drive points to '\FactSage' then the PC will not see the full name. Try 'p:\' (ie installation program is hunting for 'p:\FactSage.exe').

For the most recent detailed information including screenshots of the various stages go to www.factsage.com and click on 'Installation Instructions'.

Many companies have a site license where there is file server installation together with one or two dongles for standalone installations. Additional dongles may be purchased.

You are permitted to take the company dongle home in order for you to do company business at home on your PC or laptop. You are permitted to visit another site or company or go to a conference or meeting and take along your laptop with the company dongle in order to show your company business. However, you are not permitted to install FactSage on a PC at a second site and use the company dongle - in this case a second site license is required.

Yes but not in the same directory. The problem is that the two installations are very different. The client installation stores few files on the PC since it accesses those stored on the file server, and the server has a password that authorizes the client. The standalone version stores all the files on the PC and uses a dongle for authorization.

If you wish to connect your laptop to the network during the day (client installation) and then take it home in the evening (standalone installation) you need to install FactSage as both a client and as a standalone version on the same PC. This is one way on how it could be done:

• Install the client version in the usual way - use the default directory (c:\Factsage). Make sure it runs OK. Edit and rename the FactSage short-cut (the 'F') that appears on the screen (click on the short-cut with the mouse right button - rename 'FactSage' to say 'FactSage LAN'). If you do not rename the short cut it will be overwritten when you install the standalone version.
• Install the standalone version in the usual way - specify a different directory say 'c:\FactHome' (remember no more than 8 letters per directory name - e.g. 'FactSageHome' is to long). Make sure it runs OK. Edit its FactSage short-cut and rename 'FactSage' to say 'FactSage Home'.

You will be able to access the same private files and databases stored on the PC.

No - you need to install FactSage as both a client and as a standalone version on the same PC. Please refer to the previous question.

There are two safe ways to convert a client version to a standalone (or visa versa):

• Install the two versions of FactSage in two different directories. Please refer to the previous questions.

  or

• First completely uninstall FactSage from the PC - in the FactSage Menu Window click on 'Tools > Remove/Uninstall FactSage ...' and follow the instructions. When done you must then delete the FactSage folder (c:\FactSage) - this is important since it removes pointer files that may confuse the new installation. Now install FactSage in the usual manner.

5. Running - Passwords - Dongles

5.1 I have attached a MemoHASP security key (dongle) but I keep getting FactSage-Setup. What's wrong?

If this is a Network Server installation, then to activate the Network Client PCs the Network Server requires a password. FactSage Client installations do not recognize this type of dongle.

If this a Standalone version and FactSage-Setup (green screen) and its modules appear to run OK, and there are no crashes, then try the following:

• Make sure that the MemoHASP key is firmly attached to the printer (or USB) port. If the printer is also connected it should work. If you are attaching the dongle to the printer port on a lap-top, you can attach a printer but you cannot use this port as a CD- or floppy-disk reader.
• Make sure you have updated the PC to the new FactSage 5.5. In the FactSage-Setup main menu click on "Tools > MemoHASP Security Key (dongle) > Install Drivers". This will install the latest MemoHASP drivers (version 4.99 or higher). The program should now run as the full FactSage (blue screen) package.
• If this does not work please run the program \FactSage\MemoHASP\HInstall.exe and check the status (HInstall /Info) to see if the drivers are installed.
  
• If this does not work then click on "Tools > Debug Program > Run debug program" and send us copy of the file DEBUG.TXT you will find in the FactSage directory.

You need to install the latest MemoHASP drivers (version 4.99 or higher) - these are provided with the FactSage 5.5 update. Try the following.

Make sure you have updated the PC to the new FactSage 5.5. In the FactSage-Setup main menu click on "Tools > MemoHASP Security Key (dongle) > Install Drivers". This will install the latest MemoHASP drivers (version 4.95 or higher). The program should now run as the full FactSage (blue screen) package.

For the most recent detailed information on dongles go to www.factsage.com and click on 'Installation Instructions'.

We have contacted the MemoHASP company and received the following reply:-

We have seen that the HASP as well as other parallel port devices have difficulties on Dell 8100 machines.

This is due to the fact that when the ECP mode is set, the parallel port is not powered efficiently for the parallel port devices, like the HASP to function properly. Setting the parallel port to other modes does allow the HASP to function properly.

The following is a remedy to fix the problem for Windows Millennium and should work for the other Windows systems. Under Windows ME the default setting is 'ECP' and it should be changed to 'EPP'. Use F2 during boot to bring up the BIOS setup menu, scroll down to integrated devices, accept them and then choose parallel port and use the RH arrow to change the port setting from the default ECP to EPP.

For a PC (network file-server) using a computer password FactSage may suddenly go to the FactSage-Setup mode for no apparent reason. This is caused by one or more of the following:

• editing a FACTDATA file
• editing the hard disk volume name or label
• reinstalling or updating Windows
• reinstalling FactSage
• copying FactSage to another directory
• copying FactSage to another PC
• expiration of the lease date

In order to reactivate FactSage it is necessary to request a new password. Do NOT reinstall FactSage. In the FactSage-Setup Main Window click on "Tools > Upgrading ... > Computer Password ..> etc." and make a new request. Note, password requests can only be made by the official contact person specified in the license agreement with us.

Yes for the time being. However in the future we plan to introduce a network dongle for the server PC.

Although you can use "Ctrl-Alt-Del" to end the task, it may be simpler to click on the "reset" button in the FactSage menu. You will be presented with the option to kill or reset default values for the offending program.

You can run FactSage by clicking on the FactSage short-cut that appears on the screen. To add this short-cut to the 'Start > Programs > FactSage Thermo ... ' group:

• first click on the FactSage short-cut with the mouse right button and select 'copy'
• then click on 'Start > Programs > FactSage Thermo ... ' and then click with the mouse right button and select 'paste'

The '(empty)' will be replaced by the FactSage short-cut.

There are several sources of help for the programs:-

1. A presentation of slides (both PowerPoint and Pdf format) is available for most modules. Click the "Slide Show" button in the FactSage menu.

2. Many examples from the Slide Show are also stored in your PC. Click the "Open" button in the top left corner and change the directory to "Slide Show Examples". You will be presented with the index of stored files.

3. More information and extended menus are available for many of the windows. When running Reaction, Equilib, Phase Diagram, Results, Mixtures, Predom or EpH, simply point to a frame heading or input box and click the mouse right button.

6. Equilib and Phase Diagram Programs

6.1 What is the meaning of "T" ("X", "C") for certain species in the Equilib Results Window?

The "T" indicates the data for that species were extrapolated out of the reported Cp range T(min) - T(max). Cp ranges are given in the List Window (or if you point to a calculated species in the Equilib Results Window and double-click, Compound will list its data).

• If T < T(min), the Cp expression is extrapolated.
• If T > T(max), the Cp value at T(max) is kept constant above T(max).

If the species is a stable product and has been extrapolated several hundred degrees above its reported Cp range then one may wish to question the validity of the calculation. In this event the Compound program may be used to enter your own data.

The "X" refers to allotropes and in most cases it is not important. Where data are missing, we do not permit allotropes to extrapolate into each others Cp ranges. This is because many allotropes tend to extrapolate poorly which is quite significant since the Gibbs energy between allotropes (the basis for selecting that which is most stable) may be quite small.

The "C" appears when the calculated composition of a species in a real-solution is outside its recommended composition range. For example, in a liquid steel (FACT-FELQ) containing oxygen, a calculated oxygen content of 20 wt.% O is clearly too high and would generate a "C" flag since this is above the recommended limit. The recommended composition ranges of the solutions are given in the List Window.

This is important! Any solution phase with a "?" has not been fully assessed thermodynamically. It may even be possible that certain combinations of constituents are not permitted (see below)! These "?"-type solutions are provided for the convenience of certain expert users who wish to perform special calculations. These solutions should not be selected as possible product phases unless you really know what you are doing (for example selecting "FACT-SLAG?" often causes the program to crash - see below for why this happens). Please use an approved subsystem instead (FACT-SALTA, FACT-SLAGB, etc..).

It is possible to select only certain components of a solution. For example, were you to remove the "+" in the column beside the component MnO in FACT-SLAG by clicking on it, then the calculation would assume that MnO is insoluble in the slag. However, it is strongly recommended that you always choose all the components in a solution (except in the case of "FACT-SLAG?" - see below). Suppression of some components can result in logical inconsistencies with grave consequences.

For those who nevertheless insist on doing this, the following special rules should be noted:

(1) In a salt phase (like Li, Na, K/F, Cl, Br), every possible pair of anions and cations must be chosen. For example, you can choose the subsets (LiCl, KCl, LiF, KF) or (LiCl, KCl), but you can't choose (LiCl, KCl, LiF). This rule applies also more generally to any solution with 2 sublattices.
(2) In "FACT-SLAG?", if a non-oxide component such as MgS or MgCO₃, is chosen, then its corresponding oxide (MgO) must also be chosen;
(3) In "FACT-SLAG?", if a group of non-oxide components is chosen, then all combinations of anions and cations within the group must be chosen. This is like rule (1) above. For example, you cannot select MgS, Na₂S, NaCl without also selecting MgCl₂.
(4) WARNING: In certain cases the use of "FACT-SLAG?" can cause erroneous results, or a crash, unless you remove certain components from the species selection. For example MgS, CaS and CaCO₃ are all components of "FACT-SLAG?", but MgCO₃ is not. Suppose that your reactants include Mg, Ca, S, C and O, and you select "FACT-SLAG?" then MgS, CaS and CaCO₃ will appear in the list of components of "FACT-SLAG?" but MgCO₃ will not be present. Therefore, in order to respect the rule that all combinations of anions and cations within a group must be selected, you must remove either CaCO₃ or MgS from your selected components of "FACT-SLAG?".

Selecting "FACT-SLAG?" often causes the program to hang up or crash - see the previous question on why this happens.

The solution dataset "FACT-SLAG" uses the QuasiChemical Model (developed at the CRCT) to treat the thermodynamic properties of this complex liquid / glass oxide that may contain Al, As, B, Ca, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, Pb, Si, Ti, Zn, Zr components with dilute amounts of S, SO₄, PO₄, H₂O/OH, CO₃, F, Cl and I. The scientific community recognizes that the QuasiChemical Model is the best for treating this type of ionic system, however the complexity of the model slows down the calculation of the equilibrium products especially if FACT-SLAG contains non-oxide constituents (S, SO₄, PO₄, H₂O/OH, CO₃, F, Cl, I) - the presence of S may increase the computational time by an order of magnitude or more in large systems!

This is a common problem with large systems especially if your system has up to 32 components. The challenge is that you do not want to miss anything important yet you are limited in the total number of species you can select as possible products (less than 700). One commonly-used feature of Equilib is found in the List Window where you can "post-calculate" activities of all compound species (gases, solids, liquids) that were not included in the original product species selection. This enables you to identify predominant species (those with large activities) should be included.

In Equilib there is a "predominant" option that enables the program to identify for you those important species. First select the essential solution phases (FACT-SLAG, etc.) and then select all the gases (or up to 500 if this is too many) - it really does not matter whether you select gases, solids or liquids since these pure species will be replaced by the program. Select Equilibrium option "predominant" and calculate the equilibrium in the usual manner. By an iterative procedure Equilib will identify and use the most predominant compound species. (When the calculation is complete do not forget to save the system - this should save you lots of time in the future!)

In Equilib if you point to the Species heading in the Reactants Window, click with the mouse right button and then select 'Help', you will see that charged ionic species can not be used as reactants in Equilib. This assures the system maintains electroneutrality. (We may change this option in the future.)

To include ionic species in the database search please refer to the next question.

Click on the "Data Search" menu bar in the Reactants Window. Gaseous ions, aqueous species and large organic molecules may be included or excluded in the data search. These options are included in order to reduce the total number of undesired species in system. The maximum number of carbon atoms, x, for organic species CxHy… in the database search can be set from 2 to 10 (the recommended setting is x = 2).

Please refer to the previous question, 6.7. The default settings on installation of FactSage are such that gaseous ions are NOT included in the search of the databases. So you must actively include them by selecting gaseous ions after clicking the "Data Search" menu bar. Once you have made this choice it becomes the new default.

Please refer to the earlier question, 6.7. The default settings on installation of FactSage are such that organic molecules CxHy.. where x > 2 are NOT included in the search of the databases. You can change the value of x by clicking the "Data Search > Limit Organic Species, CxHy ..." menu bar.

Why do the activities of certain species in the List and Selection Windows appear in italics?

The activities of these species have been post-calculated. The respective species have not been included in the actual equilibrium calculation. If you have not used the ‘Predominant’ feature in your calculation you should check for activities that are greater than one. If you find such cases you should custom select the respective species and repeat the calculations. Otherwise your calculated equilibria are for metastable states.

What is post-calculation?

The activities of the compound species in equilibrium with the computed products are calculated. The mass balance is not taken into account. In ChemSage these would be called dormant species. Post-calculated activities always appear in italics.

Why are the solutions not included in the post-calculations?

We have a theoretical solution ready and we hope to realize the programming one day.

Sometimes the activity of some components reaches values above unity (1.0) during post calculations. How is this possible?

Because they are not included in the mass balance. Hence if you include these species as possible products then one or more of them will be a stable product. If you do NOT include them you must keep in mind that your computed equilibria are for metastable states!

This option applies to condensed phases (pure solid and liquid compounds, and real solutions) and is only meaningful at very high pressures. For normal calculations it is recommended that you leave this box unchecked. When the "include molar volumes" box is checked, all solid and liquid phase molar volume data (including compressibility and expansivity data when available) will be employed in the VdP term. For such calculations it is recommended that you also select the "real gas" option in the Menu Window.

Important note: if a species has no volume data, its molar volume is assumed to be zero and the calculation of the VdP term will be in error! This may cause unpredictable results at high pressures as it will tend to stabilize species with small (or zero in this case) molar volumes. Such species will be flagged with a " o " in the Results Window.

These are allotropes. Copper has only one allotrope, s or s1. Carbon has two allotropes: graphite(s1) and diamond(s2). In Reaction, Predom, EpH and Equilib to list the phases and other data simply point to a compound species and 'double-click' - View Data will display its compound data (this even works in the Equilib Results Window).

Go to the Equilib Menu Window. In the "compound species" frame click on "liquids" with the mouse right button. Now you can custom select the species. For example to include CaO(liq) in the calculation you click on its "+" column. For the extended menu click the mouse right button and go down the menu to "activity > .... " etc. If the calculation is successful you will see that a certain quantity CaO is added to (or removed from) the system. Thermodynamically this type of calculation is called an "open system" calculation, i.e. the "input amount" of the substance is the result of the calculation.

If the substance vaporizes to form a single gaseous species of the same composition then you can use the Reaction module. Simply enter the reaction, for example H₂O(liq) = H₂O(gas), and select isothermal calculations. The calculated equilibrium constant is equal to the vapour pressure.

Use Equilib for real systems possibly involving dissociation (CaCO₃) or polymerization (Na). In the Reactants Window enter your initial substance, e.g. CaCO₃ or Na. Then in the Menu Window set the temperature range (e.g 500 1200 100), leave the pressure box undefined (blank), fix a constant volume 'Product V' (small enough that some condensed substance remains - say 1.0), and then click the calculate button. For the gas phase that is formed the total pressure is given. That is the pressure that can also be measured experimentally (for example in a torsion Knudsen effusion apparatus). Furthermore the partial pressures of the possible gas species are given thus simulating a mass spectrometric analysis of the molecular beam that emanates from a Knudsen cell.

To plot the total pressure as a function of temperature in the Results Window click on 'Output > Plot > Axes > P vs T ...'. To plot the partial pressure of a species as a function of temperature click on 'Output > Plot > Axes > activity vs T ...' and then click on 'Select' and identify the species to be plotted. .

In the Reactant Window you override the input default mass units by entering ' mol' and ' g' following the amounts in the Mass input box. For example

• Default units:
        1       O2
  +    2       FeS
  +    3       PbS
  
• Mixed units:
        1  mol    O2
  +    2 g        FeS
  +    3           PbS
  

The mass unit for PbS is the default value.

To override the output mass units click on the Parameters drop-down menu in the Menu Window.

In the Equilib Results Window click on "Output > Save as .. .". This enables you to manipulate and export the results in the form of text files, spreadsheets and much more. For example you can create spreadsheets of f(y) where y = T, P, V, H, S, G, U , A or species mole, gram, activity, mass fraction and f = y, log(y), ln(y), exp(y) etc. for Lotus 1-2-3, Microsoft Word, Excel.

In the Equilib Results Window click on "Output > Equilib Results file > Plot results ... etc". You can create results files (*.RES) that can be manipulated by program Results to produce graphs.

TiAl and Ti₃Al (as well as many other phases in the SGTE Solution database) have been treated with a two sublattice model that takes care of the atomic long range ordering of these phases. The phase constituents of TiAl for example are Ti₁Al₁, Ti₁Ti₁, Al₁Ti₁ and Al₁Al₁ or written in an overall formula (Ti,Al)₁(Ti,Al)₁. This means that both kinds of atoms can occupy both sites. However, there is actually a preference in site occupation such that one sublattice is mainly occupied by Ti and the other mainly by Al. Which element occupies which site is decided by the lowest Gibbs free energy of the phase. This lowest Gibbs free energy can only be found properly if TWO copies of the phase are used in the calculations, i.e. if the I-option (Immiscibility) is set for that phase.

When two copies (i.e. I-Option) of TiAl and of Ti₃Al are used in the phase diagram calculation the phase boundaries corresponding to the lowest Gibbs free energies of the respective phases are found and no odd looking extrapolations are observed.

In general it is advisable to inspect the list of phase constituents for "intermetallic" phases since several of these have been treated along the lines of TiAl above. Whenever phase constituents are shown that contain the same elementary components on two or more sublattices then the I-Option must be used for that phase in order to obtain the proper phase equilibria. This also applies for calculations with the Equilib program.

For the body centered cubic structure (BCC) there is a disordered state in which atoms randomly occupy the sites, and there is an ordered state with preferential occupation of the sites. For the Fe-Al (and Fe-Si) system the transition of the disordered (Fe-rich) state into the ordered state at high Al- (and Si-) content has been modelled such that the Gibbs free energy of the disordered state (BCC_A2) is taken as the basis of the calculation and the ordering energy for B2_BCC is added as an extra but necessary contribution. Such a case is denoted by the by the full name B2_BCC!BCC_A2.

This means that whenever B2_BCC is selected for a calculation, BCC_A2 is also selected automatically by the program (but not visa versa). Since B2_BCC is ordered, the minimum Gibbs free energy must be calculated in order to find the correct distribution of elements on the sites, and so the I-option must be used for this phase. See also the previous question on TiAl.

In FactSage the SGTE Solution database is split into two parts:

• SGSLbase is the compound database and contains the intermetallic compounds with fixed stoichiometry
• SGSLsoln is the solution database and contains all the other phases

In order to include all species in Equilib and Phase Diagram, make sure you always select both SGSL compound and solution databases - in the Reactants Window click on 'Data Search > Databases ...'.

Some of the compounds in the SGTE database such as Fe₃C cementite are actually end members (phase constituents) of higher order solution phases. Thus in Fe-Cr-C (and higher order systems) the cementite phase is found in the list of solution phases. For Fe-Cr-C the constituents of cementite are Fe₃C₁ and Cr₃C₁. Both of these are metastable in the respective binary subsystems and the cementite phase is only found as a stable phase when both Cr and Fe are present in the system.

However, the degree of metastability of Fe₃C₁ with respect to Fe and C is much less than that of Cr₃C₁ with respect to Cr and C. Thus it is possible to find under certain conditions cementite in the Fe-C system but not in the Cr-C system. In order to facilitate appropriate equilibrium and phase diagram calculations for the respective binary subsystems, Fe₃C (and other compounds) have been included separately as stoichiometric compounds in SGSLbase while Cr₃C is only contained in the cementite solution phase that is stored in SGSLsoln.

In the Phase Diagram Menu Window click on the 'Parameters' drop-down menu and you are presented with the Parameters Window. Make sure the 'show tie-lines' box has been checked. After the diagram has been plotted, in the Figure Window point with the mouse and you will see the calculated 2-phase tie-line at these coordinates. To plot the tie-line first select the 'tie-lines mode' (see the button on the left hand side in the Figure Window), then point and click.

After the diagram has been plotted, in the Figure Window first select the 'phase equilibrium mode' (see the button on the left hand side in the Figure Window) and then point and click and you will see the calculated equilibrium at these coordinates. The format is identical to that of the Results Window of Equilib. You can calculate as many points as you wish. When you return to the Phase Diagram Main Menu you can then go to the Results Window and manipulate all the results.

In the Menu Window click on the 'Parameters' drop-down menu and you are presented with the Parameters Window. Make sure the 'stop/kill yes' box has been checked. During the calculation you will see a window that gives you the options to stop or kill the application. If this does not work then press 'Ctrl-Alt-Del' to end the task - this will terminate the program.

This message may appear in the Results Window when the program is having difficulty finding a solution. It means that all convergence tests have not been satisfied. However the output should be correct.

7. Figure and View Figure Programs

7.1 Why are there two programs that display figures - Viewer and Figure?

Viewer is a simple and more efficient version of Figure for drawing figures calculated by FactSage. With Viewer several figures may be viewed at the same time with little drain on the Windows resources.

Figure permits editing figures as well as manipulating the results of Equilib and Phase Diagram. It uses extensive Windows resources and may pose a drain on small computers. The high-quality diagram is suitable for reproduction and publication. It is primarily used for figures produced by Phase Diagram.

View Fig has been replaced by the more powerful Viewer module. However the old ViewFig.exe file has not been deleted - you will find in your FactSage directory.

8. Other Programs

8.1 In Predom where is the C(graphite) field and the wustite solid solution Fe_xO for the diagram Fe-a(C)-P(O2)?

Predom generates classical predominance area diagrams, in the case of Fe-C-O a diagram that shows which oxide and carbide compounds of Fe are stable - hence C(graphite) is missing. Predom only makes use of species from a compound database. Solutions, such as wustite, are not incorporated in the calculations.

It is advisable to use the new module Phase Diagram. This module handles all condensed phases in a system, no matter whether they are compounds such as C(graphite) or solutions such as the wustite phase.

The Pourbaix diagram is calculated using thermodynamic data from the pure substances (compound) database and assuming all solutes are Henrian with respect to H₂O(liq) the activity of which is set to 1. This is why all the lines are straight and the resulting (ideal) diagram is simple but only an approximation to the true system. In principle one could calculate the diagram say from pH = -5 to 20. It would be thermodynamically correct (within the constraints of constant Henrian activity coefficients and unit water activity) but clearly unrealistic.

We choose -2 to 16 as default values (which you can change to any values) because M. Pourbaix used these values in the "Atlas of Electrochemical Equilibria in Aqueous Solution", Pergammon Press, 1966.

For realistic calculations of concentrated aqueous solutions one should use program Equilib and the Pitzer parameters in solution FACT-PITZ.

For some systems, for example the one-metal Fe-SO2(g)-O2(g) system with compound data, the diagrams are the same. In Predom a two- (three-) metal system always generates domains that have 2 (3) species. In Phase Diagram, if you select a composition variable that lies on a stoichiometric compound line then one of the species in a two- or three-metal system may not appear on the figure since it has zero moles. If you calculate the equilibrium within such a domain (figure 'phase equilibrium mode') then you will see the missing species has 0 moles but unit activity.

There are fundamental differences between the programs. Predom can only access the compound databases.

Unlike Phase Diagram, Predom offers some options useful in predominance-type diagrams. These include

• simple input tailor-made for predominance area diagrams
• list of invariant points
• total pressure isobar
• provision to set activities to a common value

On the other hand Phase Diagram offers some powerful features, including:

• access to both the compound and solution databases
• diagrams accessible to the Figure program
• provision to create readily a temperature predominance diagram
• more than 4 components

The Optimize program has been replaced by the very power OptiSage program that integrates the optimization options of the ChemSage components into the FactSage Windows environment. Note that the OptiSage program is still in the experimental stage.

The new solution models and databases are too complicated to be included in the Solution module that was originally developed and programmed over 15 years ago. With the release of the 5.3 (and more recent) databases plans are now underway to completely rewrite the Solution program but this ambitious project will take some time.

Fact-XML is an add-on to the Equilib program. After calculating an Equilib equilibrium, in the Results Window click on the 'XML' icon to an *.XML file and run Fact-XML.

Extensible Markup Language (XML) is a simple, flexible text format derived from SGML (ISO 8879). Originally designed to meet the challenges of large-scale electronic publishing, XML is playing an increasingly important role in the exchange of a wide variety of data on the Web and elsewhere. The Fact-XML format used in Equilib was inspired by the MatML extensible markup language developed by NIST (U.S.) for the interchange of materials information. Storing the data in XML enables you to access, manipulate and plot all the Equilib derived information, much of which is not accessible in the FACT and ChemSage output formats. Since XML files can also be read through Excel software, you can manipulate the data as you wish. XML files are Internet friendly and can be accessed in a browser environment.

9. ChemSage Files

9.1 I am a ChemSage user. Can I use my ChemSage files in FactSage?

We welcome all those users who have been accessing the ChemSage module through the DOS package. In such a case you have been using specialized databases stored in ChemSage files. In most cases you can import these databases into FactSage. However there are some restrictions and these include:

• the total number of components must not exceed 32 (it was 24 in FactSage 5.0)
• the total number of solution phases must not exceed 30
• the total number of species must not exceed 700
• the ChemSage file must be in text (ascii) format

To import a ChemSage file into FactSage go to the Reactants Window of Equilib. Click on 'File > ChemSage files > Information ...' and follow the instructions.

A ChemSage file may contain both pure substance and solution data. On import into FactSage these data are automatically stored in a compound and a solution database. These databases can then be edited and manipulated by the Compound and Solution programs. The data from these databases can be employed in FactSage calculations combined with data from other sources (for example from the F*A*C*T and SGTE databases)

You can use the Equilib program to create a ChemSage file. The resulting file could be used as a source of data for ChemSheet and ChemApp applications.

Note: for security reasons the resulting ChemSage file is in binary code (*.cst file) and can only be accessed by users who have a valid security key (dongle) for their ChemSheet and ChemApp applications. It can not then be imported into FactSage (via Equilib for example).

The standard SGTE databases available for ChemSage have names beginning with SSL, SDM, SPS, SOR, SUV and SUN. These abbreviations relate to solutions (SL), dummies (DM), pure substances (PS), organic species (OR), the university database (UV) and the unary database (UN). All of these except the university database (SUV) have found equivalences in the new FactSage environment. SUV however has been dropped for good.

Equivalences:

SSL and SDM
These two databases are now incorporated in the SGSLsoln and SGSLbase database files. SDM contained the so-called dummy phase constituents that need to be used in the SGTE database in order to have FORMAL consistency among the constituents of a phase but that have not yet been thermodynamically assessed. Such constituents are given the Gibbs free energy value ZERO for all temperatures.

Example: BCC_A2 in the Fe-Al-C system. From the Fe-Al system we know the data for the substitutional mixing of Fe and Al on the metallic sites of the body centered cubic phase (all interstitial sites are empty). From the Fe-C system we know the data for the interstitial mixing of C in Fe. There are no data for C on the interstitial sites of a hypothetical BCC_A2 aluminium. Nevertheless, these are required in order to describe the BCC_B2 phase in Fe-Al-C according to the formula (Fe,Al)1(Va,C)3. In such cases it is often a reasonable assumption to give the Gibbs energy of the hypothetical phase constituent Al1C3 the value ZERO for all temperatures. The major interaction of C in the BCC-phase will be that between Fe and C which is known.

In the ChemSage version of the SGTE database it was possible to distinguish such cases explicitly by entering the set of properly assessed data into the SSL part of the database and the unassessed sets into the dummy part (SDM) of the database.

For formal reasons the two parts have been amalgamated. Users who still wish to keep track of the unassessed phase constituents need to make use of the SDM file in ChemSage or let us know.

SPS and SOR
These two database are now combined into the SGPSBase database file. The organic species can now be stepwise included in or excluded from calculations using the 'Data Search' option "Limit organic species CxHy ..." with a specific value for x.

SUN
This database contained all Unary data compiled by SGTE (see CALPHAD 15(4), 1991). These data are the so-called lattice stabilities of the elements in the most commonly used structures. Most of them are contained in phase datasets for metallic substitutional solutions in the SGSLsoln database file.

Users who still wish to make separate use of the SUN database (for new assessments or for testing ideal solutions between so far unmixed elements) should contact us.

For security reasons ChemSage *.cst files are in binary code and can be edited. However you can display a list of all your ChemSage files including a summary of their contents - in the Equilib Reactants Window click on 'File > ChemSage ... > Summary ...'.

10. Other Error Messages and Bugs

10.1 Error message "Calculation terminated - data missing for standard state element"

This message will appear in Reaction, Equilib, Predom or EpH if FactSage can not locate data on the elements (data on the standard state elements are essential for FactSage to work). You are probably using your own private compound database that does not have data on the elements. Click on the "Data Search > Databases ..." menu bar (Reaction/Equilib Reactants Window or EpH/Predom Menu Window) and make sure that the FACT (main compound database) or the ELEM (elements database) compound database has also been selected.

Please notify us if you experience "fatal crashes" that you can not resolve.

For purposes of clarity we will define a bug as when the program works OK but it appears that the answer is illogical or not correct; and a crash as when the program freezes and gets hung up, or quits without warning.

First check that the problem does not appear here - most problems are documented on this page.

Then please e-mail us and explain the nature of the problem. FactSage has several programs and many windows and many many options, check boxes, command buttons, drop-down menus, status bars, etc. When sending us details about actions you took please try to specify the program name (Equilib, Compound ...), its window name (Reactants Window, Main Window ...) and precisely what you did (I clicked with the mouse right button on ...., or I clicked on the "X" on the top right-hand-side and then got the message...), etc. This will help us to duplicate your actions and remedy the problem. In the case of Equilib (Reaction, Predom, Eph, Results) if necessary please send us a copy of the file "Equi0.dat" (Reac0.dat, Pred0.dat, Eph0.dat, Equi*.dat) that you will find in your FactSage directory - these files define the details and settings of your last calculation.

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