Fundamental Understanding of Carbon Evolution in Polycarbosilane Derived SiC Ceramics: A ReaxFF Molecular Dynamics Study

Key Points

• This research aims to understand the carbon evolution process in polycarbosilane-derived SiC ceramics and its impact on structural stability.
• Utilized ReaxFF molecular dynamics to analyze carbon evolution in SiC ceramics.
• Investigated the role of free carbon phase in structural stabilization.
• Conducted in situ simulations to assess the material properties.
• Identified a dual role of free carbon, enhancing functionality but compromising stability.
• Observed critical interactions affecting the mechanical properties of SiC ceramics.
• Proposed a predictive design approach for optimizing carbon content in the materials.