Computational Modeling of Alloys: From Ab Initio and Thermodynamics to Heterogeneous Precipitation.

摘要

This lecture addresses a particular methodology to address one (thermodynamic driving forces) of the two terms (thermodynamics + kinetics) that determine evolution in non equilibrium processes at the atomic level. It is written at an introductory level and focused into the applications to a particular system, FeCr. Since most of the problems related to materials behavior under irradiation are non equilibrium processes, the challenge for computational modeling is to capture the relevant aspects of these wide class of problems. It can clearly bee seen that todays belief on the power of the computational approach to physics and materials science has become a commonplace. The combination of models and computers constitutes a paradigm in modern science.