SDL Material Design presents
Ab initio supported (3rd generation) CALPHAD modelling workshop
Date: November 17, 2026 1 pm - 5 pm, and November 18, 2026, 10 am - 4 pm, format: online
Short abstract:
Modern materials design increasingly relies on the integration of computational thermodynamics and atomistic modelling to accelerate alloy development and understand complex material behaviour. This workshop bridges these complementary approaches, providing participants with both the theoretical background and practical tools needed for contemporary computational materials science.
This two-day workshop provides an accessible introduction to computational thermodynamics and ab initio calculations in materials design. Participants will learn the fundamentals the CALPHAD method, thermochemical databases and the workflow of interaction parameter optimization using gexperimental and ab initio data.
The workshop also introduces density functional theory (DFT) and itsrole in CALPHAD-oriented modelling, covering alloy simulations with Special Quasi-random Structures (SQS) and the inclusion of temperature and pressure effects. Lectures on both topics are complemented by hands-on sessions to give participants practical experience with modern computational approaches in materials science.
Language: English
Capacity: unlimited
Required skills: beginner
Agenda
November 17, 2026, Day 1, 10:00 am – 4:00 pm: “Introduction to the CALPHAD method and database optimization”
During the lecture on the first day, the participants will learn the basics of thermodynamics, focusing on the phase diagrams, Gibbs free energy and other relevant concepts for the CALPHAD method. The afternoon session will include overview of thermodynamic database construction, database optimization workflow, best practice for experimental data selection for the optimization process and a short hands-on session of the optimization including an introduction to Google Collab, via which the hands-on sessions will be held.
Tuesday, 17.11.2026
The CALPHAD method – database optimization
10:00-10:15 Welcome
10:15-12:00 Session I
· Basics of Phase Diagrams, Thermodynamics & Thermochemistry
12:00-13:00 Lunch break
13:00-14:15 Session II
· Modelling Gibbs free energies – the CALPHAD approach
· Databases and optimization workflows
14:15-14:30 Coffee break
14:30-15:30 Hands-on session
· Hands-on or demonstration
· If hands-on, introduction to Google Collab and jupyter notebooks
November 18, 2026, Day 2, 10:00 am – 4:00 pm: “Density functional theory – computational thermochemistry”
In the second day, the lectures will focus on Density Functional Theory, solving the electronic structure at 0 K and lattice vibrations as a way of approximating the major temperature dependent contribution to internal and free energy of the modelled material. Additionally, the Special Quasi-random Structures approach will be introduced as a way of creating computational cells for alloy modelling. During the hands-on session, the participants will set up and run their own DFT calculations, again via Google Collab environment.
Wednesday, 17.11.2026
Density functional theory – computational thermochemistry
10:00-12:00 Session I
· The electronic structure problem – Density Functional Theory (DFT)
12:00-13:00 Lunch break
13:00 -14:00 Session II
· Finite temperature effects – lattice vibrations
· Alloy models – Special Quasi-random Structures (SQS)
14:00-14:15 Coffee break
14:15-15:45 Hands-on session
15:45-16:00 Farewell
Contact person
Dr. Ganesh Kumar Nayak
RWTH Aachen University
Ondrej Fikar
RWTH Aachen University
Christian Gutschka
RWTH Aachen University