Access: To obtain access to this tool, please request membership into this group: https://nanohub.org/groups/tcacademic.

Introduction:
The Thermo-Calc Software Educational Package is intended for teaching and learning basic thermodynamics and kinetic theory at an undergraduate level. This is achieved through a cooperation with Professors Mats Hillert and Malin Selleby from the department of Materials Science and Engineering at KTH Royal Institute of Technology, Stockholm, Sweden and Thermo-Calc Software AB. 

The package includes a limited version of the Thermo-Calc software, a collection of demo databases, and educational material for teaching and learning about the software and about thermodynamic and kinetic theory.

The Thermo-Calc Educational Package includes:

Thermo-Calc Educational Software
Thermo-Calc Educational is a limited version of Thermo-Calc that is intended only for educational purposes in an academic environment. It is limited in the sense that calculations can only handle three components or fewer. The Add-on Diffusion Module (DICTRA), Precipitation Module (TC-PRISMA), and Process Metallurgy Module are also included and are limited to three components as well. In comparison, the full version of Thermo-Calc and the Add-on Modules can handle systems with up to 40 components.
 

Demo Databases:
Thermo-Calc Educational comes with several demonstration databases that include thermodynamic, properties, and mobility data. While significantly smaller than our standard databases, the demo databases included with the free thermodynamics and properties software package are sufficient for solving the included examples. If you are interested in our full databases, you can read about them in the database section.

Thermodynamic and Properties Demo Databases:

• ALDEMO: Includes Al, Cu Si, Sc, and Zr (subset of TCAL)
• FEDEMO: Includes Fe, Cr, Mn, Ni, and C (subset of TCFE)
• NIDEMO: Includes Ni, Cr, and Al (subset of TCNI)
• CUDEMO: Includes Cu, Ti, and Zr (subset of TCCU)
• SLDEMO: Includes Ag, Cu, and Sn (subset of TCSLD)
• OXDEMO: Includes Al, C, Ca, Fe, O, S, and Si (a subset of TCOX)
• SUBDEMO: Includes C, H, Fe, and O (subset of SSUB)
• PAQ2: Public Aqueous Solutions Database: Includes: H, Na, Cr, Fe, Co, Ni, C, N, O, S, and Cl
• PG35: G35 Binary Semi-Conductors: Includes: Al, Ga, In, P, As, and Sb
• PURE5: Includes critically assessed unary thermochemical data for the concerned elements. The PURE5 database is only intended for extracting data for the pure elements when performing assessment work, or for tabulating or plotting thermodynamic properties of the pure elements.

Mobility Demo Databases:

• MALDEMO: Includes Al, Cu Si, Sc, and Zr (subset of MOBAL)
• MFEDEMO: Includes Fe, Cr, Mn, Ni, and C (subset of MOBFE)
• MNIDEMO: Includes Ni, Cr, and Al (subset of MOBNI)
• MCUDEMO: Includes Cu, Ti, and Zr (subset of MOBCU)
   

Textbook with exercises (and solutions):
Computerized Thermodynamics for Materials Scientists and Engineers by Mats Hillert and Malin Selleby, Stockholm (2018). This is a 60 page PDF book that includes topics and exercises related to:

• First and second laws of thermodynamics
• Driving force and dissipation
• Gibbs-Duhem relation
• Gibbs phase rule
• Adiabatic changes
• Characteristic state function and Gibbs energy model
• Constitution and constituents
• Ideal solutions and related non-ideal solutions
• Dilute solutions
• The ideal gas model
• Thermal vacancies
• And many more

Suggested solutions to the book exercises are included in the teaching material.

Lecture Slides:
Both PDF and MS PowerPoint slides are included to accompany the textbook.

• Chapter 1: Basic Thermodynamics
• Chapter 2: Solution Models
   

Exercises and Solutions:
A set of computer exercises developed for students to work with the thermodynamics and kinetics software. The examples are of three general categories:

• Thermodynamic properties of elements and compounds
• Phase diagrams
• Equilibria in gases

Some example exercises include:

• Define the system Co. What phase is most stable at 1 bar and 1000K?
• Evaluate the molar Gibbs energy of the compound Fe3C at 1000 °C.
• Calculate the ternary phase diagram W-Co-C at 1 bar and 1400 °C. Perform the calculation by varying the mole percent of Co and C.
• Compute the carbon activity of a gas made by mixing 1 mole of H2 and 1 mole of CH4 at 1 bar and 1200 K.

Solutions to the computer exercises are included in the teaching material.

Thermo-Calc academic version. https://thermocalc.com/academia/free-academic-package/

Thermo-Calc Software AB

Professors Mats Hillert and Malin Selleby from the Department of Materials Science and Engineering at KTH Royal Institute of Technology, Stockholm, Sweden

Andersson J.O., Helander T., Höglund L., Shi P.F., and Sundman B., (2002). Thermo-Calc and DICTRA, Computational tools for materials science. Calphad, 26, 273-312.

Researchers should cite this work as follows:

• Paul Mason, Alejandro Strachan (2021), "Thermo-Calc Educational Package," https://nanohub.org/resources/tcacademic. (DOI: 10.21981/XZR8-9887).

  BibTex | EndNote

1. CALPHAD
2. commercial tools available on nanoHUB
3. computational materials engineering
4. Materials Design
5. materials properties
6. materials science
7. Materials thermodynamics and kinetics
8. phase diagrams
9. SCALE affiliated
10. t
11. Thermo-Calc
12. thermodynamics