Introduction to Thermo-Calc

Introducing Thermo-Calc
We’re glad you’re interested in Thermo-Calc. This presentation will introduce you to the
software and answer the following questions:

1. What is the educational package?

2. What is Thermo-Calc?

3. What is the approach that Thermo-Calc is based on, i.e. CALPHAD?

4. What add-on modules are available for Thermo-Calc?

5. What can Thermo-Calc be used for?

What is the educational package?

 Thermo-Calc provides a free educational package to

students and teachers called Thermo-Calc 4A

 It is intended to teach basic thermodynamics at an

undergraduate level

 It is downloaded free of charge and can be used for 1 year

 The software is the same as Thermo-Calc, but is limited in that only 3 components
can be selected, as opposed to 40 in the full version

 The educational package is made possible thanks to a cooperation with Professors

Mats Hillert and Malin Selleby from the department of Materials Science and
Engineering at KTH, Stockholm, Sweden

This package is intended for educational purposes only. If you’re looking to use Thermo-Calc for
research purposes and the DEMO version will not meet your needs, please email us at
[email protected] to discuss the deep discounts we offer for educational environments.
What is the educational package?

Included for Students:

 Textbook: Computerized Thermodynamics for Materials Scientists and Engineers;
Mats Hillert and Malin Selleby, Stockholm (2013)

 Tutorials: A set of examples to help with understanding

 Software: Thermo-Calc 4A, a Limited Academic Version of Thermo-Calc

 Databases: A selection of several small thermodynamic databases that should be

sufficient for solving the included examples:

Additional for Teachers

 Lectures: Lecture materials for teaching of the content in the provided text book.
Prepared by Prof. Malin Selleby

 Solution proposals: Suggested solutions to the exercises present in the text book

 Solution proposals: Suggested solutions to the provided tutorial examples

What is Thermo-Calc?

Software used to make calculations related to thermodynamic and phase equilibria

based on the CALPHAD approach.
How Thermo-Calc works

γ’
Thermodynamic
database
γ
Thermo-Calc

Description of Gibbs Minimization of the total

free energy for the Gibbs free energy
individual phases under given conditions.
Result
𝜕𝜕𝜕𝜕
∅
𝐺𝐺𝑚𝑚 (𝑇𝑇, 𝑃𝑃, 𝑥𝑥𝑖𝑖∅ ) ∅
𝐺𝐺 = � 𝑁𝑁 ∅ 𝐺𝐺𝑚𝑚 (𝑇𝑇, 𝑃𝑃, 𝑥𝑥𝑖𝑖∅ ) =0
∅
𝜕𝜕𝑥𝑥𝑖𝑖∅

Thermo-Calc minimizes the Gibbs free energy of a chemical system to predict the
equilibrium (or meta-stable) equilibrium state based on system inputs such as the chemical
composition, temperature and pressure.
How Thermo-Calc works

γ’
Thermodynamic
database
γ
Thermo-Calc

Description of Gibbs Minimization of the total

free energy for the Gibbs free energy
individual phases under given conditions.
Result
𝜕𝜕𝜕𝜕
∅
𝐺𝐺𝑚𝑚 (𝑇𝑇, 𝑃𝑃, 𝑥𝑥𝑖𝑖∅ ) ∅
𝐺𝐺 = � 𝑁𝑁 ∅ 𝐺𝐺𝑚𝑚 (𝑇𝑇, 𝑃𝑃, 𝑥𝑥𝑖𝑖∅ ) =0
∅
𝜕𝜕𝑥𝑥𝑖𝑖∅

Thermo-Calc is used in conjunction with different thermodynamic databases which contain

the descriptions of the Gibbs free energies assessed using the CALPHAD approach. This
approach is described later.
Many types of Calculations

Several different types of calculations can be defined in Thermo-Calc allowing you to vary
one or more system variables at the same time depending on the type of calculation you
wish to make.

The five most typical types of calculations are…

Single Point Equilibrium

Single point calculations are for one specific set of conditions and output the results in
terms of the phases formed, their amounts and compositions. But information can also be
obtained on the phases that are not stable too, such as their driving force for
precipitation.
Step calculations

Step calculations allow you to vary one system variable at a time to see, for example, how
the phases formed change with variation in temperature (as in the example above), or the
composition of one element (for a fixed temperature).
Map calculations

MAP calculations allow you to calculate binary and ternary phase diagrams (e.g. where
two system variables are changed) and also higher order isoplethal and isothermal
sections. Pictured above is a calculation of an isopleth section for a steel.
Scheil solidification simulations

Scheil calculations can be used for non-equilibrium solidification and can be used to
predict fraction solid curves as in the example above, incipient melt temperature,
microsegregation during solidification and more.
Pourbaix diagrams

Pourbaix diagrams can also be calculated using the console mode of Thermo-Calc.
Pourbaix diagrams are not restricted to just the pure metal, but can use a combination of
databases to describe both a metal alloy and aqueous system.
What can be calculated using Thermo-Calc?

Thermo-Calc is very flexible, as well as easy to use, and can be used to calculate
many different things, such as:

 Calculating stable and meta-stable heterogeneous phase equilibrium

 Amount and composition of phases
 Transformation temperatures, e.g. liquidus and solidus temperature and solvus temperatures
 Solubility limits and partition coefficients
 Predicting driving forces for phase transformations
 Phase diagrams (binary, ternary, isothermal, isoplethal, etc.)
 Molar volume, density and thermal expansion
 Scheil-Gulliver (non-equilibrium) solidification simulations
 Thermochemical data such as;
 enthalpies
 heat capacity
 activities, etc.
 Thermodynamic properties of chemical reactions
 And much, much more….
What is CALPHAD?

CALPHAD is a phase-based approach to modelling the

underlying thermodynamics and phase equilibria of a
system through a self consistent framework.

The Gibbs energy is used to describe the

thermodynamics of a system and when this is
minimized through the software, the phase equilibria
can be predicted.

CALPHAD connects thermodynamics and phase equilibria.

What is CALPHAD?

Thermochemical measurements: Phase equilibria:

• Enthalpy • Liquidus
• Entropy • Solidus
• Heat capacity • Phase boundary
• Activity

Gibbs Energy of
Individual Phases
𝑎𝑎 = f (x, T, P)
𝐺𝐺𝑚𝑚

Applications
Both thermodynamic and phase equilibria data are used when making a CALPHAD
assessment and both experimental data and first principles calculations can be utilized.
CALPHAD captures composition and
temperature dependence

Hm(Liquid)

Databases are based on the critical assessment of binary and ternary systems that capture
the full range of composition and temperature dependence.
CALPHAD captures composition and
temperature dependence

Hm(Liquid)
Hm(Liquid)

Both phase equilibria data (shown on the previous slide) and thermodynamic data are
used in a self-consistent framework to obtain the best overall description of the
thermodynamics of a system. CALPHAD is more than just phase diagram data since it
captures the thermodynamics as well.
CALPHAD databases are built on binary and
ternary systems
Al B C Co Cr Fe Hf Mo N Nb Ni Pd Pt Re Si Ta Ti V W
B x
C x x
Co x x x
Cr x x x x
Fe x x x x x
Hf x x x x x x
Mo x x x x x x x
N x x x x x x
Nb x x x x x x x x x
Ni x x x x x x x x x x
Pd x x x x x x x x x x
Pt x x x x x x x x x x
Re x x x x x x x x x x x x
Si x x x x x x x x x x x x x x
Ta x x x x x x x x x x x x x x x
Ti x x x x x x x x x x x x x x x x
V x x x x x x x x x x x x x x x x x
W x x x x x x x x x x x x x x x x x x
Zr x x x x x x x x x x x x x x x x x x x

These binary and ternary assessments can then be assembled into self-consistent multicomponent
databases and predictions can made for multicomponent systems of practical, industrial importance.
For example, in TCNI5, 184 of 190 possible binary systems are assessed for the full range of chemical
composition and temperature.
All Ni containing ternaries plus other ternary systems also assessed to full range of composition
(184 / 1140 in total) and temperature.
Beyond ternaries - Predictions can be made
for higher order systems

A main benefit of the CALPHAD approach is that with a good thermodynamic description of the
underlying binary and ternary systems, extrapolation can be made for multicomponent
compositions, i.e. materials of practical, industrial importance, thus extending beyond what can be
achieved with data handbooks and printed phase diagrams.
Predictions for multicomponent systems can be validated against known experimental data where
such data exist.
Product Structure

This product structure shows how the components of Thermo-Calc software work
together.
Product Structure

All users must have a license for the Thermo-Calc software platform. The platform is
where the calculations are made.
Product Structure

Users then choose which databases they need. The databases provide the information
for the calculations. Users may provide their own databases or choose from over 30
databases from Thermo-Calc Software.
Thermodynamic databases

More than 30 thermodynamic databases are available for use with Thermo-Calc:
 Steels and Fe-alloys
 Nickel-base superalloys
 Aluminium/Titanium/Magnesium-base alloys
 Gases, pure inorganic/organic substances and general alloys
 Slag, metallic liquids and molten salts
 Ceramic systems and hard materials
 Semiconductors and solder alloys
 Noble metal alloys
 Materials processing, process metallurgical and environmental aspects
 Aqueous solutions, materials corrosion and hydrometallurgical systems
 Minerals and geochemical/environmental processes
 Nuclear materials and nuclear fuel/waste processing
Product Structure

Users can then extend the functionality of the software by selecting optional add-on
products.
Add-on modules available for Thermo-Calc

Add-on modules go beyond thermodynamics and phase equilibria.

Time is not a factor in a themodynamic equilibrium calculation. But the CALPHAD

approach has been extended to incorporate diffusion controlled transformations
and precipitation kinetics, and kinetic databases are available for alloy systems
such as steels, Ni, Al, and Ti- alloys.

Thermo-Calc functionality can be extended through several add-ons:

Software
Development
Kits (SDKs)
Diffusion Module Precipitation Module
(DICTRA) (TC-PRISMA)
Diffusion module (DICTRA)
Unique software for the simulation of diffusion controlled transformations in
multicomponent systems

 Homogenization

 Carburizing and Decarburizing

 Nitriding and Carbonitriding

 Microsegregation during solidification

 Coarsening / Dissolution of precipitates

Comparison of experimental and
 Diffusion controlled phase transformation kinetics calculated data using the Diffusion module
(DICTRA)

 Interdiffusion between coatings and substrates

 Post weld heat treatment

 Mobility databases for Fe-, Al-, Ni-, Si- and Ti- based alloys
Precipitation module (TC-PRISMA)
Add-on software for simulating precipitation kinetics in multicomponent systems

 Concurrent nucleation, growth/dissolution and coarsening of precipitates

 Temporal evolution of particle size distribution

 Average particle radius and number density

 Volume fraction and composition of precipitate

 Nucleation rate and coarsening rate

 Time-Temperature-Precipitation (TTP) diagrams

 Estimation of multicomponent interfacial energy

TTP Curve

 Thermodynamic and kinetic data from Thermo-Calc and Diffusion module

(DICTRA) databases
Software Development Kits
Couple your own in-house written software with Thermo-Calc and utilise the
thermodynamic and mobility databases

TC-Python: Python-based program used for linking

Thermo-Calc with other software programs in an
open way.

TQ-Interface: Fortran library suitable for

applications requiring heavy thermodynamic
calculations, i.e. when computational speed is an
issue.

TC-API: C library that is also suitable for interaction

with applications written in other programming
languages, such as C++, Java and Microsoft Visual Calculated using MICRESS in
conjunction with the TQ-Interface
Basic.

TC-Toolbox for MATLAB: For accessing Thermo-Calc

from MATLAB®
What can Thermo-Calc be used for?

Nearly any phase in the materials life cycle…

Thermodynamics is the driving force for many of the chemical processes that occur
during the different stages of the materials life cycle. From alloy design and optimizing
the amounts of precipitates and avoiding certain deleterious phases, to understanding
microsgegregation during solidification, to identifying precipitate free forging windows,
and optimal heat treatment windows, Thermo-Calc Software tools can be used to gain
insight and understanding at many stages of the materials life cycle.
For more examples, visit our website and
see Solutions By Application and Material
www.thermocalc.com

Rather than produce a long list of examples here, we invite you to check out our
examples sorted by application and materials, under the solutions link on our main page.
CALPHAD – a foundation of MGI, ICME and ICMD

Slide courtesy of Prof. G. Olson, Northwestern University, QuesTek Innovations LLC

Thermo-Calc Software’s tools have been identified as an important foundation to any

ICME/MGI platform.
CALPHAD – an important bridge to
multicomponent prediction
Towards prediction of microstructure
Bridging Atoms and Microstructure evolution and material properties

Interfacial energy & Volume & Elastic constants

Thermodynamics: Gibbs energy Phase Field Method

Langer-Schwartz
f(ρ)
CALPHAD

First Principles Calculation ρ

Diffusion: Mobility
TC-PRISMA
The development of consistent databases where each phase is
described separately using models based on physical principles
and parameters assessed from experimental data is a key.

Thermo-Calc Software’s tools and databases provide an important link that bridges
calculation approaches at different length scales in a computationally efficient and
scientifically consistent way.
What Next?
Thank you again for your interest in Thermo-Calc.

If you’re interested in learning more,

Visit our website where you’ll find:

 Helpful training videos

 Video examples

 Webinars that discuss more about

the science behind the software and
how it can be used

www.thermocalc.com