Descriptif

The processing as well as the use of materials implies physical processes that take place on length scales from Angstroms to meters, and on time scales from picoseconds to years. For example, a fracture propagates by the breaking of chemical bonds in the material, but the mechanical stresses that drive the crack usually come from macroscopic sources. There is no single modelling method that is capable of describing all of these scales at the same time. Instead, a variety of different methods are combined to form a chain that extends over the scales. In this course, I discuss the physical principles at the basis of the major materials modeling methodologies, and give examples for the application of these methods on various scales. This includes quantum density functional theory, classical molecular dynamics, Monte Carlo and order parameter models, and continuum theories. Methods for linking these different models and for multi-scale simulations are also introduced. Besides theoretical classes, the course comprises sessions in which the students perform simulations on their personal laptop computers, using open source packages or simple codes written in house.