Simulation of silicon thermal oxidation

Thermal oxidation of silicon is simulated employing a potential-energy function composed of two- and three-body potentials. For convenience the simulation is performed for two separate oxidation process steps: the adsorption of oxygen atoms on the silicon substrate and the formation of a macroscopic oxide layer. The latter is implemented by simulating the silicon and silica blocks placed in contact. The simulation provides the atomic configurations of a clean silicon surface, oxygen-adsorbed silicon surfaces, and a Si-SiO₂ interface as well as binding energies for oxygen on silicon surfaces.