ABSTRACT
The concept of computational materials design has grown quickly over the last few decades as a result of the advent of high-power computational facilities. It has become possible for the analytical and numerical methods applied to comparatively large systems to have some real physical significance only because of ever increasing computing facility. Though the field of modelling and simulation for the purpose of materials design is vast, it can be handled on different length and time scales (Janssens et al. 2007). The dominant part of materials modelling is the area where the fundamental physics and chemistry of the system are utilised for modelling the system in different length scales. The modelling approaches are electronic structure and properties of materials determined by ab initio and/or semiempirical methods, atomic level properties of materials, thermodynamics-based modelling of phase transformation, microstructure simulations, microstructural level continuum-level modelling and many others. This approach, as expected, combines various tools from both fundamental science and materials engineering and tries to develop a bridge between different length scales. Depending on the length scale there are a number of tools or theories to formulate the models, such as density functional theory; molecular dynamics; thermodynamic modelling, particularly the semiempirical technique for calculation of phase diagrams; phase-field theory; and cellular automata or Monte Carlo techniques for simulation of microstructure and finite element or other continuum methods. There are several other methods also, but only the most frequently used tools are named here and discussed briefly in this chapter. In addition to the science-based mathematical models there are also data-driven models. The statistical models are discussed in Chapter 3, and computational intelligence (CI)-based tools of data-driven modelling are covered in Chapters 4 and 5. As the focus of this book is on the CI-based techniques, a very brief account of the conventional and most prevalent materials modelling and simulation techniques is given here.
