Chapter 5 focuses on the CALPHAD approach and its thermodynamic basis with the crucial concept of “phase." The origins, development, and principles of the CALPHAD method are briefly explained and current software is compiled (Thermo-Calc, Pandat, FactSage, and more). Thermodynamic modeling of Gibbs energy is introduced, from simple pure substances to complex solution phases. Examples of how to establish a thermodynamic database are given, and key issues on the consistency, coherency, quality assurance, and safety of the database are emphasized. The most important application examples in the computational design of alloys and their processing are separated in two levels. In the first level, solely thermodynamic CALPHAD databases are required. It is shown which type of calculations have proved most useful to guide design. In the second level, applications using extended CALPHAD-type databases with kinetic and thermophysical material parameters are outlined for casting, solidification, and heat treatment processes. The use of advanced CALPHAD-type software packages is demonstrated. Finally, a case study on design of Al alloys with improved hot cracking resistance is presented with these tools.

Chapter 10 starts with category and production processes of cemented carbides. Subsequently, case studies for three cemented carbides are demonstrated. In the case of ultrafine cemented carbide, thermodynamic calculations were utilized to select composition and sintering temperature to avoid segregation of the (Ta,W)C phase. Optimal mechanical properties were obtained via adding VC and Cr3C2 inhibitors and the selected sintering temperature and composition. For WC–Co–Ni–Al cemented carbides, calculated phase diagrams and interfacial energy were employed to optimize the composition of Co–Ni–Al binder phase and sintering temperature. The morphology of WC was controlled through phase-field simulation and microstructure characterization. The best trade-off between transverse rupture strength and Rockwell hardness is obtained accordingly. For gradient cemented carbides, thermodynamic and diffusion calculations were performed to select composition and sintering schedule to provide microstructure parameters. A microstructure-based model was then developed to predict the hardness distribution. This simulation-driven materials design leads to development of these products within three years.

In Chapter 3, we mainly focus on the fundamentals of typical mesoscale simulation methods, which can provide a bridge between atomistic structures and macroscopic properties of materials. Among many mesoscale simulation methods, the phase-field and cellular automaton methods are extremely popular and powerful for simulating microstructure evolution. Consequently, we first give a detailed introduction on the fundamentals of the two methods, briefly describing some other mesoscale simulation methods, such as level set and front tracking. After that, application examples using individual mesoscale simulation methods and integrations of the phase-field method with other simulation methods such as atomistic simulation, crystal plasticity, CALPHAD, and machine learning are described in detail. Finally, a case study for design of high-energy-density polymer nanocomposites using the phase-field method is very briefly presented.

Chapter 8 focuses on the design of important Al- and Mg-based light alloys. Selected examples show how CALPHAD simulation tools can be used to understand and predict the effect of alloying elements and processing conditions on alloy properties and how to use that in the design of alloys. For Al alloys, two case study examples using the extended CALPHAD-type databases are demonstrated. For cast alloy A356 (Al–Si,Mg), the solidification simulation involving dedicated microsegregation modeling is presented. For the wrought alloy 7xxx (Al–Zn,Mg/Cu), elaborate heat treatment simulation with precipitation kinetics is the design tool. For Mg alloy structural components, simulations of solidification path and T6 heat treatment of AZ series (Mg–AlZn) and the development of Mg–Al–Sn-based (AT) cast alloys involving also microsegregation simulation are demonstrated. Finally, the design of biomedical Mg alloy implants utilizing the CALPHAD method and the state-of-the-art bioresorbable Mg alloy stent to cure coronary artery disease is presented.