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.