ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems

Abstract

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 SiO_2 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 SiO_2 systems.