Born-Oppenheimer Molecular Dynamics of OH Radical in the SiC Grains in the Reaction-Sintered Silicon Carbide

Abstract

Born-oppenheimer molecular dynamics is an effective method to analyze machining mechanism of some advanced manufacturing techniques, which was introduced to investigate the absorption of OH radical on different β-SiC surfaces in the reaction-sintered silicon carbide. During the plasma oxidation-assisted polishing of reaction-sintered silicon carbide, absorption of the OH radical in the SiC grains was one of the most important process, because hardness of the SiC grains was obviously higher than that of the Si grains. the born-oppenheimer molecular dynamics model to investigate the absorption process of the OH radical was constructed firstly, which could form the foundation for the further simulation and analysis. Secondly, absorption of the OH radicals in the Si-face, those in the C-face, and those in the asymmetric face were investigated successively, which included the absorption process and the oxide product. Finally, comparisons of the absorption of the OH radical in the different faces were conducted, which aimed to further understand the plasma oxidation-assisted polishing of reaction-sintered silicon carbide. Simulation result of born-oppenheimer molecular dynamics was propitious to promote the machining level of reaction-sintered silicon carbide and promote its practical application.