SiBCN先驱体高温陶瓷化机理的第一原理分子动力学研究

The First-principle Molecular Dynamics Study on SiBCN Precursor's Densification Mechanism

为探讨具有复杂非晶结构的SiBCN高温陶瓷的合成机理,提出一种基于第一原理分子动力学方法的研究方法,结合成键统计的方法讨论了SiBCN先驱体高温下裂解、交联的机理,探讨了不同温度下先驱体中各共价键断裂重组的倾向。

In order to investigate the synthetic mechanism of high temperature ceramics SiBCN with a complex amorphous structure,this paper proposes a research method based on the first principle molecular dynamics,and connecting with bond making statistical method,discusses the mechanism of SiBCN precursor＇s pyrolysis and crosslinking at high temperature,and probes into the breaks recombination trend of each covalent bond in the precursor at different temperatures.