The advance of human civilization with materials development from the Stone Age to the Information Age is the starting point of Chapter 1, highlighting significant roles of computational design of materials. Important terms (model, simulation, database, and materials design) used in computational materials science are defined. The past and present development of computational design of materials is then introduced. A few milestones for alloy design, such as the Hume–Rothery rule, the Phase Computation (PHACOMP) method, and the calculation of phase diagrams (CALPHAD) approach, are highlighted. The past two-decade focus on three aspects in computational design of materials (multiscale/multilevel modeling methodologies, simulation software, and scientific database) in the core of the Materials Genome Initiative is emphasized. A general framework of materials design is demonstrated with two flowcharts: through-process simulation of Al alloys during heat treatment, and the three stages for the development of engineering materials. The two-part structure of the book – fundamentals and case studies – is explained.

Chapter 13 starts with brief summary of Chapters 1–12. Subsequently, to show that the strategy described in this book is valid for design of other materials, computational designs for other four materials (Mo2BC thin film, Cu3Sn interconnect material, slag/metal/gas LD-converter steel process, and slag recycling) were highlighted. In view of the need for establishing more quantitative relationships among four cornerstones (composition/processing-structure–properties–performance) in materials science and engineering as well as advancing product design methods, several future orientations and challenges for computational design of engineering materials are suggested. These are (1) advancement of models and approaches for more quantitative simulation in materials design, such as interfacial thermodynamics, thermodynamics under external fields, and a more quantitative phase-field model; (2) the need for scientific databases and materials informatics; (3) enhanced simulation software packages; and (4) concurrent design of materials and products (CDMP). Finally, the correlations among ICME, MGI, and CDMP are discussed.