A combined CFD modeling and experimental study of pyrolytic carbon deposition

Understanding the chemical reaction mechanism and deposition kinetics is of great importance to guide the production of pyrolytic carbon (PC). A practical approach to mimic the commercial chemical vapor deposition (CVD) process and eventually predict the PC deposition rate is highly desired. In this work, a simplified two-step reaction mechanism was proposed for the CVD of PC, with the first step in the gas phase and the second step on the substrate surface. The kinetic parameters were determined by trial and error using a computational fluid dynamics simulation. The velocity, temperature, and concentration profiles in a cold-wall, forced-flow reactor were modeled based on the geometry and experimentally determined boundary conditions. The computed PC deposition rates for substrate temperatures between 700 and 3000°C were in good accordance with experimental results. Rate limiting steps were observed for both the deposition experiments and simulations. Mass-transport-limited and reaction-limited regimes were identified in wide temperature and flow rate ranges. A higher deposition rate was found in a cold-wall reactor compared with those in an insulated reactor or a hot-wall reactor. Finally, the PC microstructure was characterized using optical microscopy, scanning electron microscopy, Raman spectroscopy, and X-ray diffraction, demonstrating progressive development of graphitization with increasing deposition temperature. [Display omitted] •CFD modeling and experiments of pyrolytic carbon (PC) deposition with close agreement are demonstrated.•A simplified two-step reaction mechanism is proposed for the PC deposition, and the kinetic parameters are determined.•Mass-transport-limited and reaction-limited regimes are identified in wide temperature and flow rate ranges.•A higher deposition rate is found in a cold-wall reactor compared with those in an insulated reactor or a hot-wall reactor.