The History of Education in Computational Thermodynamics – the KTH Experience

The Early Days of Computational Thermodynamics Education

It all began in the late 1970s when the Materials Science and Engineering (MSE) department at KTH acquired its first minicomputer. This system was intended to support both research and instruction, yet the department quickly encountered challenges. Many students were unfamiliar with computers and lacked programming experience. This left instructors often spending more time debugging than teaching. The response time also became very long when up to 30 students were using the same computer simultaneously. To address this, instructors began providing pre-written code and background material. Still, the students often focused more on formatting input correctly than understanding the role of computers in materials science.

The Rise of Thermo-Calc and CALPHAD in Education

In the 1980s, more powerful minicomputers and the development of Thermo-Calc began to change the educational landscape. Students could now define their own problems, enhancing their understanding of computational thermodynamics and its applications.

This shift coincided with rising industrial interest in performing in-house thermodynamic calculations, leading to demand for more advanced, practical education—including the ability to calculate phase diagrams and troubleshoot simulations.

KTH responded by integrating tools like Thermo-Calc and the Diffusion Module (DICTRA) into course curricula. These tools enabled simulations of complex thermodynamic and diffusion processes, helping students develop practical skills that translated to real-world engineering challenges.

Curriculum Challenges and Educational Reform

While tools like Thermo-Calc and DICTRA expanded what was possible in the classroom, the theoretical instruction hadn’t yet caught up. Thermodynamics and kinetics were still taught using traditional models, often disconnected from the rapidly developing field of computational thermodynamics. Many educators lacked familiarity with CALPHAD (CALculation of PHAse Diagrams) methods, and this mismatch limited the educational value for students entering this evolving field.

KTH recognized the need to reform its materials education. The goal was not just to add computational tools, but to integrate computational thermodynamics into the core of engineering education—alongside experimental methods and fundamental science.

Breakthrough in Materials Education

In 1995, the first real breakthrough came when Mikael Lindholm launched a new course in materials design at KTH. The concept was simple yet impactful: a few lectures paired with a project proposed by industry, and a final report accompanied by an oral presentation. The course quickly became one of the most popular in the department. Its real-world relevance and focus on computational problem-solving made it a model for future educational initiatives in computational thermodynamics.

Meanwhile, technological advancements continued to reshape the classroom. Personal computers replaced terminals, making simulations more accessible. In 1997, Thermo-Calc became a commercial company, and it began offering courses tailored to professionals and PhD students. These training programs, often lasting a week, now cover Thermo-Calc as well as the Diffusion Module (DICTRA), the Precipitation Module (TC-PRISMA), and the Additive Manufacturing (AM) Module. Thanks to user-friendly graphical interfaces, even students with no prior experience can conduct advanced simulations after a brief introduction.

Integration of DFT and Multiscale Methods

Around 2000, KTH began building expertise in Ab-initio and Density Functional Theory (DFT) calculations. Initially seen as competitors to CALPHAD, it was soon recognized that DFT and CALPHAD are complementary approaches in computational thermodynamics.

In 2003, KTH rebranded its materials program as Materials Design, and in 2007, the Hero-m Center was launched to develop ICME tools. A course in Quantum Metallurgy was added to the curriculum, further integrating DFT into materials education.

A Modern Approach to Computational Thermodynamics

Today, thanks to intuitive software and decades of educational refinement, students at KTH and beyond can focus on real scientific and engineering problems without getting lost in code.

During the 2019 TMS Annual Meeting in San Antonio, Texas, Professor John Ågren, one of the original developers of Thermo-Calc, delivered a fascinating presentation on the history of computational thermodynamics education at KTH. In this talk, Professor Ågren emphasized that mastering computational thermodynamics means more than just using software—it requires understanding when and how to apply tools like CALPHAD, finite element modeling (FEM), DFT, and ab-initio methods.

Importantly, Ågren cautioned against allowing computational tools to replace experimental training altogether. While simulations offer powerful insights, they must be grounded in experimental reality. Future engineers must not only be proficient in computational thermodynamics but also understand the value of hands-on experimentation and the synergy between data, models, and physical testing.

The Future of Thermodynamics and the Role of Thermo-Calc Software

Looking ahead, computational thermodynamics is set to play an even more central role in materials education—especially at institutions like KTH, where the focus is shifting toward data-driven design, automation, and interdisciplinary engineering. As the field embraces technologies like additive manufacturing, ICME, and machine learning, students must be equipped with tools and skills that reflect this new reality.

Thermo-Calc is actively supporting this shift. Its capabilities extend beyond traditional thermodynamic modeling to include advanced applications such as process optimization for additive manufacturing, workflow integration for ICME, and data generation for machine learning models. With seamless Python integration and support for multiscale simulations, Thermo-Calc enables students to build realistic, industry-relevant workflows from the ground up.

Widely adopted in classrooms around the world, Thermo-Calc’s Free Educational Package continues to play a key role in helping students and educators access professional-grade tools in the classroom. By bridging academic learning with industrial practice, Thermo-Calc helps prepare the next generation of engineers to tackle complex materials challenges in a rapidly evolving technological landscape.

Source: Education in Computational Thermodynamics, ICME and Materials Design – the KTH experience