ReaxFF_SiO reactive force field for silicon and silicon oxide systems

To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFF_SiO, reactive force field. The parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters and on the equations of state for condensed phases of Si and SiO₂ from QC. We expect that ReaxFF_SiO will allow accurate dynamical simulations of bond breaking processes in large silicon and silicon oxide systems. ReaxFF_SiO is based closely on the potential functions of the ReaxFF_CH reactive force field for hydrocarbons, so that it should also be useful for describing reactions of organics with Si and SiO₂ systems.