Material design and development: From classical thermodynamics to CALPHAD and ICME approaches |
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Affiliation: | 1. Access e.V., Aachen, Germany;2. Institute of Metallurgy, TU Clausthal, Clausthal-Zellerfeld, Germany;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, People''s Republic of China;2. Shandong Key Laboratory for High Strength Lightweight Metallic Materials, Advanced Materials Institute, Shandong Academy of Sciences, Jinan 250014, People''s Republic of China;3. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, Anhui, People''s Republic of China;4. National Key Laboratory of Science and Technology for National Defence on High-strength Structural Materials, Central South University, Changsha 410083, China;1. Salzgitter Mannesmann Forschung GmbH, Duisburg, Germany;2. Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany;3. Hüttenwerke Krupp Mannesmann GmbH, Duisburg, Germany |
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Abstract: | This paper presents an overview and examples of material design and development using (1) classical thermodynamics; (2) CALPHAD (calculation of phase diagrams) modeling; and (3) Integrated Computational Materials Engineering (ICME) approaches. Although the examples are given in lightweight aluminum and magnesium alloys for structural applications, the fundamental methodology and modeling principles are applicable to all materials and engineering applications. The examples in this paper have demonstrated the effectiveness and limitations of classical thermodynamics in solving specific problems (such as nucleation during solidification and solid-state precipitation in aluminum alloys). Computational thermodynamics and CALPHAD modeling, when combined with critical experimental validation, have been used to guide the selection and design of new magnesium alloys for elevated-temperature applications. The future of material design and development will be based on a holistic ICME approach. However, key challenges exist in many aspects of ICME framework, such as the lack of diffusion/mobility databases for many materials systems, limitation of current microstructural modeling capability and integration tools for simulation codes of different length scales. |
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Keywords: | Materials design Classical thermodynamics Computational thermodynamics Calphad Integrated Computational materials engineering Alloy development |
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