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Thermo-Calc: Integrated Computational Materials Engineering in the Classroom

2021.12.15 Adam Hope, PhD, Thermo-Calc Software Inc. Table of contents available below. 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. The academic version of Thermo-Calc is now freely available in nanoHUB through a collaboration between Thermo-Calc and nanoHUB. You can access this software by joining the Thermo-Calc group in nanoHUB at: https://nanohub.org/groups/tcacademic The Thermo-Calc tool can be found on nanoHUB.org at: https://nanohub.org/tools/tcacademic/ This presentation and related downloads can be found at: https://nanohub.org/resources/35778 Table of Contents: 00:00 Integrated Computational Materals Engineering in the Classroom 02:33 Outline 03:36 ICME and Industry 4.0 05:30 Making the jumps 06:48 The influence of chemistry and temperature 09:27 Composition Effects 10:57 The materials data challenge 11:55 CALPHAD: A phase-based approach 13:27 CALPHAD: A phase-based approach 16:16 A teaching tool for fundamentals 17:06 Thermo-Calc Academic Lesson Ideas 19:04 Thermo-Calc Academic on nanoHUB 19:46 Case Study: Solidification Cracking 28:51 Introduction to Solidification - Equlibrium 29:41 Introduction to Solidification – Non-Equlibrium 30:27 Mass percent Cu 31:52 Introduction to Solidification – Scheil Derivation 32:40 Scheil-Gulliver Derivation 32:55 What does this describe? 33:42 Solidification Cracking Theory 34:49 Case Study: Additive Manufacturing 39:25 Summary – AM ICME Case Study 40:01 Summary 40:54 Thank you! 45:17 Summary – AM ICME Case Study

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