Computational Design of Engineering Materials

Yong Du is a full professor at Central South University (CSU), China, and is the Chinese Director for two Sino-German cooperation groups 'Microstructure in AI alloys' and 'Integrated Computational Materials Engineering of Electrochemical Storage Systems' as well as Vice Director of State Key Laboratory of Powder Metallurgy at CSU. Currently he is an associate editor of CALPHAD, associate editor of J. Phase Equilibria and Diffusion, and serves on the Advisory Board of International Journal of Materials Research (formerly Z. Metallkd.).

Introducing state-of-the art computational methods, this book combines detailed explanations with real-world case studies to give a full grounding in the design of engineering materials. This book presents a wide spectrum of key computational methods, such as CALPHAD-method, first-principles calculations, phase-field simulation and finite element analysis, covering the atomic-meso-macro scale range. The reader will see these methods applied to case studies for steel, light alloys, superalloys, cemented carbides, hard coating and energy materials, demonstrating in detail how real-world materials are designed. Online ancillary material includes input files for computational design software, providing the reader with hands-on design experience. Step-by-step instructions will allow you to perform and repeat the simulations discussed in the book. Aimed at both graduate and undergraduate students as well as non-specialist researchers in materials science and engineering, including ceramics, metallurgy, and chemistry, this is an ideal introductory and reference book.

1. Introduction; 2. Fundamentals of atomistic simulation methods; 3. Fundamentals of mesoscale simulation methods; 4. Fundamentals of crystal plasticity finite element method; 5. Fundamentals of computational thermodynamics and the CALPHAD method; 6. Fundamentals of thermophysical properties; 7. Case studies on steel design; 8. Case studies on light alloy design; 9. Case studies on superalloy design; 10. Case studies on cemented carbide design; 11. Case studies on hard coating design; 12. Case studies on energy materials design; 13. Summary and future development of materials design; Appendix A; Appendix B; Appendix C.