Modeling of phase transition in fabrication of polymer-derived ceramics (PDCs)

Polymer-derived ceramics' (PDCs) route, which converts preceramic polymers to ceramics through heat treatment, presents a flexible and energy-efficient approach to fabricate ceramic composites with arbitrary geometries and tailorable properties. Due to the huge gaps of thermal and mechanical properties of polymers and ceramics, the current state phase composition and phase distribution largely affect the heat transfer behavior and temperature field evolution that ultimately determine the subsequent polymer decomposition and phase redistribution. In this paper, a computational framework is developed to predict the continuum-level phase transition and its effect on mechanical properties. Molecular dynamics (MD) simulations are carried out first to track the atomic structure evolution and mass loss associated with gas generation. It is found that pyrolysis temperature primarily determines the amount of gases that can be generated. Gas diffusion is triggered as a result of the non-uniform temperature field. Ceramic phase formation depends on the interplay between gas generation and gas diffusion. This computational framework allows real-time temperature field and phase composition map to be explicitly extracted. The phase composition map is incorporated into a finite element model for compression simulation. The effects of heating rate, pyrolysis temperature and pyrolysis time on mechanical response are systematically studied. Conclusions from this study can provide direct guidance for fabricating PDCs with tailored properties.