以 C3 H6（丙烯）＋H2，MTS＋H2，CH4＋BCl3＋H2，C3 H6（丙烯）＋BCl3＋H2为先驱体，采用量子力学结合统计热力学、变分过渡态理论和反应动力学等方法，研究制备典型陶瓷（C，SiC 和 Bx C）的化学反应机理。重点阐述用精确量子化学方法获取可能中间体、过渡态的结构与热化学数据、用化学势极小原理确定复杂体系化学平衡规律，以及确定化学反应通道、最佳反应途径、速率常数和反应动力学规律等。为这些陶瓷材料应用于层状碳、抗氧化 SiC 以及自愈合 Bx C陶瓷的成分控制和工艺优化提供科学基础的同时，本文也指出理论方法中的不足和改进方向。
The chemical reaction mechanism of preparing typical ceramics (C,SiC and Bx C)was stud-ied,using C3 H6 (propylene)+H2 ,MTS+H2 +Ar,CH4 +BCl3 +H2 ,and C3 H6 (propylene)+BCl3 +H2 as precursors,and based on the quantum mechanics combined with statistical thermodynamics,var-iational 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 intermedi-ates and transition states,to develop their thermochemistry data,to examine the reaction thermody-namics 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 sci-entifically instructive to the composition control and processing optimization for layered carbon,anti-oxidation SiC and self-healing Bx C.Problems concerning the theoretical methods are also proposed to be further studied.
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