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

Yizheng Li; Dingyu Hou; C.L. Chen; jian jiang; Zhen Wang; Caihong Xu; Zongbo Zhang

doi:10.1039/d5ta09086e

January 1, 2026Journal of Materials Chemistry A

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

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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.

Implication

Molecular dynamics analysis reveals the dual role of free carbon in SiC ceramics, indicating potential design implications.

Abstract

The in situ formed free carbon (C free ) phase in polycarbosilane (PCS)-derived SiC ceramics plays a dual role, providing essential functionalities while compromising structural stability. However, a predictive design of...

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Cite This Study

Li et al. (2026) studied this question.

synapsesocial.com/papers/6971bea8642b1836717e344d https://doi.org/10.1039/d5ta09086e

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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