Microscopic Dynamics of Silicon Oxidation

We study the silicon oxidation process and the dynamic structure of the [Formula presented]-Si (001) interface using a grand canonical Monte Carlo approach. We find that Si-O-Si bridge bonds are the main building blocks of the advancing interface, and we identify a kinetic pathway that continually creates new bridge bonds. Oxidation proceeds by local events, with little evidence of “step flow” in the simulation. Yet the interface remains remarkably smooth and abrupt as it advances. © 2002 The American Physical Society.