Chemical reaction mechanism of typical ceramics (C, SiC and B_xC) produced From their precursors

The chemical reaction mechanism of preparing typical ceramics (C, SiC and B_xC) was studied, using C₃H₆(propylene)+H₂, MTS+H₂+Ar, CH₄+BCl₃+H₂, and C₃H₆(propylene)+BCl₃+H₂ as precursors, and based on the quantum mechanics combined with statistical thermodynamics, variational transition state theory and chemical reaction kinetics. The thermochemistry data are predicted in a prescript high accuracy. The process is to determine as many as possible the reaction intermediates and transition states, to develop their thermochemistry data, to examine the reaction thermodynamics properties of the reaction system, to identify the possible reaction pathways, to evaluate the rate constants of the most favorable paths, and to explore the reaction rates. These researches are scientifically instructive to the composition control and processing optimization for layered carbon, anti-oxidation SiC and self-healing B_xC. Problems concerning the theoretical methods are also proposed to be further studied.