Thermophysical properties of metallic alloys from Ab Initio methods and applications to thermodynamic modeling

The aim of ab initio methods is to calculate properties of (condensed) matter with minimal empirical information. To achieve this goal, the interaction of atoms is described by the fundamental laws of physics based on quantum mechanics. The traditional formulation uses Schrödinger’s equation involving many-body wavefunctions. The large number of interacting particles that must be dealt with in solids limits the applicability of this equation, and it is necessary to introduce several approximations in order to apply the laws of quantum mechanics to real materials. A key problem is that these approximations must still allow us to obtain results which are reasonably accurate.