Atomistic Computer Modelling of Materials

Course content

Theory and application of atomistic computer simulation methods to model, understand, and predict the properties of materials and simulate materials’ behavior. Introduction to energy models, from empirical potentials to first-principles techniques. Deterministic, stochastic and static approaches for atomistic modeling; Molecular Dynamics (MD), Monte Carlo (MC) and energy minimization methods. Application of these methods to understand, phase transformations, stability, phase diagram determination, atomic transport, order-disorder, defects, interfaces and surfaces.