ReaxFF Reactive Molecular Dynamics Study of Orientation Dependence of Initial Silicon Carbide Oxidation.

We analyze the early stage of the highly anisotropic silicon carbide oxidation behavior with reactive force field molecular dynamics simulations. The oxidation of a-, C,- m-, and Si-crystallographic faces is studied at typical industry-focused temperatures in the range from 900 to 1200 °C based on the time evolution of the oxidation mechanism. The oxide thicknesses and the growth rates are obtained from these simulation results. In addition, an investigation of the silicon and carbon emission is performed with respect to various orientations in order to support further development of macroscopic physical models that aim to predict initial silicon carbide oxidation.