An accurate modelling of magnetic alloys requires a correct description of thermal effects, such as lattice vibration, thermal expansion together with magnetic excitations and transitions. All these effects are correlated to each other and they strongly impact on the stability of chemical phases and numerous kinetic processes. A proper treatment of the various involved degrees of freedom and their coupling is higly challenging for atomistic modelling and simulations, particularly due to the dependency on temperature and alloy composition.

In this thesis, we aim at developing and applying a multiscale modelling approach to predict thermodynamic and kinetic properties of magnetic metal alloys as a function of temperature.
We will focus on Fe alloys as a representative case. The target properties include the chemical and magnetic phase boundaries, point-defects concentrations, atomic diffusion coefficients and kinetics of precipitation. In order to investigate these properties, we will employ ab-initio density functional theory (DFT), coarse-grained tight-binding (TB) and effective-interaction models (EIM) and Monte Carlo simulations. Besides the methodological advance, the outcome of the thesis will be also very promising from the materials science point of view, due to the multiple technological applications of these alloys, for example, as the basis of steels.