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 11, first an introduction to cutting tools is presented, followed by case studies for two hard coatings. For the TiAlN PVD coating case, we describe how to adjust the formation of metastable phase, select the deposition temperature, and manipulate microstructure to obtain desired mechanical properties through first-principles calculations and thermodynamic calculations. The deposition of the TiAlN/TiN and TiAlN/ZrN multilayer guided by first-principles calculations is also briefly mentioned. For the TiCN CVD coating, we demonstrate that computed CVD phase diagrams can accurately describe phases and their compositions under the given temperature, total pressure, and pressures of various gases. Subsequently, computational fluid dynamics (CFD) is used to provide temperature field, velocity, and distributions of various gases inside the CVD reactor. From that information, calculations-designed experiments were conducted and TiCN coatings were deposited highly efficiently. These simulation-driven designs for the hard coatings have found industrial applications in just two years, much quicker compared to the costly experimental approach.

Chapter 7 briefly introduces steels, including classification, production processes, microstructure, and properties as well as computational tools for design of steels. Two case studies for S53 and AISI H13 steels are demonstrated. For S53 steel, high strength and good corrosion resistance are needed. For that purpose, plots of thermodynamic driving forces for precipitates were established, guaranteeing the accurate precipitation of M2C strengthener in steels. In addition, a martensite model is developed, designing maximal strengthening effect and appropriate martensite start temperature to maintain an alloy with lath martensite as the matrix. The corrosion resistance was designed by analyzing thermodynamic effects to maximize Cr partitioning in spinel oxide and enhance the grain boundary cohesion. In the case of AISI H13 steel, precipitations of carbides were simulated. Then simulated microstructure was coupled with structure–property models to predict the stress–strain curve and creep properties. Subsequently, those simulated properties were coupled with FEM to predict the relaxation of internal stresses and deformation behavior at the macroscopic scale during tempering of AISI H13