Both the National Academies report on Integrated Computational Materials Engineering and the Materials Genome Initiative have highlighted the importance of linking materials, chemistry, and processing to microstructure in order to predict and engineer material properties and performance. This is especially important in the context of Industry 4.0. However, some of the challenges in implementing such an approach are:

• Linking models across length scales
• The lack of materials property data as a function of chemical composition and temperature
• the lack of familiarity and awareness of engineers on design teams as to the different types of modeling tools which are outside their background, especially those which transcend the more traditional gaps between materials science and mechanical engineering.

Modeling chemistry-process-structure relationships requires a solid foundation of thermodynamics, phase equilibria and kinetics. The CALPHAD (Calculation of Phase Diagrams) method fits this need. CALPHAD is a phenomenological approach for calculating/predicting thermodynamic, kinetic, and other properties of multicomponent materials systems. It is based on describing the properties of the fundamental building blocks of materials, starting from pure elements and binary and ternary systems. With extrapolation from the binary and ternary systems, CALPHAD predicts the properties of higher order alloys. Over the last decades, the CALPHAD method has successfully been used for development of numerous real engineering materials.

CALPHAD tools are not only a critical component of any ICME framework, but they also create an opportunity to assist in teaching thermodynamics - from understanding the influence of chemistry on Gibbs free energy to constructing simple binary phase diagrams. This fundamental approach can then be extended to multicomponent systems to study real engineering materials.

This presentation will demonstrate ways that Thermo-Calc can be used in the classroom, as a teaching tool, and in industry, as a research and problem solving tool for any ICME framework.

Adam received his PhD in Welding Engineering at The Ohio State University. His work was focused on integrating computational and experimental techniques to predict susceptibility to weld cracking, and to develop new weld metal compositions for nuclear power applications. Adam currently works at Thermo-Calc Software providing training and applications support to users.

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• Adam Hope (2022), "Integrated Computational Materials Engineering in the Classroom: Teaching Fundamental Thermodynamics and Kinetics Through an Industry Focused Lens," https://nanohub.org/resources/35778.

  BibTex | EndNote

1. CALPHAD
2. computational materials engineering
3. hands on
4. materials properties
5. materials science
6. SCALE affiliated
7. Thermo-Calc
8. thermodynamics