Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles

Gas phase condensation of silicon and silicon carbide nanoparticles was analyzed using molecular dynamics simulation. The fundamental reactions during the first stage of nucleation of silicon carbide nanoparticles were identified and their energies were well reproduced. Reaction that produce silicon monomers and a silicon carbide molecule emerged to be the most important reaction for the case of stoichiometric composition of the precursor gas. The coalescence and the agglomeration of the final clusters show the formation of spherical clusters for the lowest cooling gas ratio and stoichiometric distribution of silicon and carbon. The results show that condensation process cooling rates depend significantly on the temporal evolution of the system.