Caratérisation de la surface d’énergie potentielle des matériaux complexes et son application sur la cinétique du SiO2/Si
In this Master's thesis, we use the numerical methods such as molecular dynamics  (LAMMPS's code) and kinetic-ART which is an on-the-fly off-lattice kinetic Monte Carlo algorithm that incorporates exactly all elastic effects.   In the first, we compare a number of various algorithms used for sampling energy landscape of complex materials. The various algorithms chosen are those that use the Bell-Evans-Polanyi principle to progress on the potential energy surface.This study allowed us to understand the steps needed to escape a local minimum to another and to control research to quickly find the global minimum. This study also allowed us to understand the power of these methods on the kinetics of the structural evolution of complex materials.  In the second part, we have developed a simulation tool (ReaxFF potential coupled with Kinetics-ART) able to study the first stages  and  oxidation process of silicon compare to the experimental time. To validate the system in place, we have  tested  the very first step of the silicon oxidation. The results obtained are in agreement with the literature. This tool will be used to understand the true oxidation process, the possible transitions of oxygen atoms at the silicon surface and the barrier associated with. Problem that are real challenges for the microelectronics industry.
Lammps Kinetic-ART Lammps ReaxFF potential