FactSage Family of Products and Services

(Revised June 2021)

FactSageTM www.factsage.com 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.

Both GTT-Technologies and Thermfact/CRCT offer a suite of software products that can access the FactSage databases (*.cst files) or enhance the FactSage environment. In addition other software developers have programmed interfaces to access the FactSage data and software within their own packages. The following is a brief summary of these products.

FactSage-Teach

Note: – FactSage-Teach is included in the FactSage 8.1 package.


FactSage-Teach is a thermochemical teaching package based on the ITDS FactSage. It comprises a suite of application databases and a comprehensive workbook, and needs as a prerequisite the standard version of FactSage. The package introduces the student, or any interested practicing thermochemist, to the practical use of thermochemistry for solving everyday problems in industry, research and environmental sciences. Through gaining a knowledge of how computational thermochemistry works, a student is more inclined to learn the theory behind an otherwise rather dry subject matter. The workbook comprises three sections covering (a) the background of the theory relating to the practical application of thermo-chemistry; (b) the assignments, given with questions and answers; and (c) a quick reference guide to the software. The Teach package follows an interactive concept and permits a user to check out ‘what happens if’ by changing input parameters, and detecting the effects in the result tables or diagram output.

Overview
The Teach package is the result of a series of seminars and courses on Computational Thermochemistry held by K. Hack during the last 15 years. Many suggestions of the seminar participants have been incorporated in both the text and the assignments. The Teach package helps everybody who uses it to understand that Computational Thermochemistry is a tool for application in day-to-day work but also a method for gaining insight into a sometimes relatively sobering theoretical subject.

The package assists the user in practicing the three step process which is always involved in the application of Computational Thermochemistry:

  1. Analysis of the practical problem in terms of input for a calculation,
  2. selection of the appropriate program module (and database(s)) and execution of the calculation,
  3. interpretation of the results in relation to the initial practical problem.

In order to execute this three step process properly the handbook links the practical assignments (given in section II) on the one hand with an outline of the theoretical background of Computational Thermochemistry (section I) and on the other with information on the actual use of the various modules of FactSage (section III, together with the slide show files of FactSage). Appropriate cross-references to sections I and III are given with each assignment in section II.

Below is given in tabular form an overview of the various applications used in the practical assignments:

Table XX – Practical Assignments in the Teach Package

1. Systems with pure substances

1.   Data fore pure substances in SER-form and as relative G-functions
2.   Aluminothermic welding of rails
3.   Isothermal standard and non-standard reactions between Cu and Cu2O
4.   Production of ultra-pure silicon by CVD
5.   Gas equilibria, substance properties, combustion calculations
6.   Application of the phase rule to the system Ca-C-O

2. Systems with solution phases

1.   Data for solution phases / calculation of thermodynamic properties
2.   Thermochemistry of an alloy system, Co-Cr-Fe
3.   Thermochemistry of an alloy system, using a private database: the Cr-W system

3. Phase Diagrams

1.   From the Gibbs energies to the phase diagram:
the binary system Pb-Sn
2.   Zero-phase-fraction lines, learning how the work in given phase diagrams
3.   Phase diagram calculations
I:   CaO-MgO (treating a miscibility gap in the solid state)
II:  Fe-Co-Cr (the ZPF lines are traced in an isotherm)
III: Al-Si-Zn (the ZPF lines are traced in an isopleth, constant amount of Si)
IV: Fe-Cr-O2 (log P(O2) vs x(Cr) at constant T and P)
V: Fe-C-Cr-W (an isothermal, isoplethal (constant C amount) and isobaric diagram)
VI: CaO-MgO-ZrO2 (the liquidus surface using macros and the O-option)

4. Aqueous solutions

1.   Precipitation and co-precipitation in aqueous solutions
2.   A leaching process for ZnO
3.   A phase diagram for Cu-H2O-HCl-NaOH-H2 aqueous applications with practical axes variables

5. Process thermochemistry

1.   Aluminothermic process with solution phase formation
2.   An argon vacuum refinement process of a metallic melt
3.   Desulphurisation of Cu2S in flowing air
4.   Silicon arc furnace simulation (using a pre-fabricated SimuSage model)

Further information on the Teach package is available on request directly  from GTT (info@gtt-technologies.de).

ChemApp – the thermochemistry library for your software

ChemApp provides the powerful calculation capabilities of the ChemSage Gibbs energy minimiser (the same one that powers the FactSage modules Equilib, Phase Diagram and OptiSage) in the form of a programmer’s library. It consists of a rich set of subroutines which provides all the necessary tools for the calculation of complex multicomponent, multiphase chemical equilibria and the determination of the associated thermodynamic properties of the system, its phases, and their constituents.

Potential applications for the use of ChemApp are almost limitless and can cover an extremely diverse range of applications. Two distinctly different groups of applications of ChemApp are possible:

    • using it for the development of application-specific programs; for example, for handling repetitive complex equilibrium calculations, for analysis, and for process control in well-defined technological areas,
    • linking it to third-party process simulation packages for modelling new or optimising existing processes; for example, commercial CFD programs such as Fluent®, CFX®, general simulation programs, including Aspen Plus®, PRO II® and also a company’s own process simulation program.

ChemApp is available for a wide variety of programming languages (e.g. Fortran, C, C++, Visual Basic®, Delphi®) and hardware platforms/operating systems (e.g. Windows, Linux, Unix).

ChemApp reads ChemSage (.dat and .cst) thermochemical data files (note, .cst files can be generated by the FactSage Equilib module).

For detailed information on ChemApp features, ChemApp “light” versions available for download, publications and ongoing projects together with an online version of the programmer’s manual, with complete references to all ChemApp subroutines and dozens of code examples in both FORTRAN and C, plus several worked examples, consult the ChemApp section on GTT-Technologies’ web site.

METSIM – FactSage Link

We are pleased to report that the FactSage – METSIM link is being reactivated.

A link is being developed whereby METSIM will be able to access the compound and solution thermodynamic properties stored in the FactSage databases and perform Equilib-type calculations via the ChemApp dll. The work is still in the development stage but as of FactSage 8.3 (2023), a beta version can be tested.

The link is offered to users who have both METSIM and FactSage installed on their computer.

For more details please contact Prof. Jean-Philiuppe Harvey (JP) at jean-philippe.harvey@polymtl.ca

Database Development and other Consulting Services

We offer extensive database development and other consulting services. For more imformatuion please contact us.