This study focuses on the early stage of polymer‐derived SiOC ceramic conversion. We demonstrate that the perceived SiOC phase separation is nonexistent. Instead, SiO2 and free carbon clusters form first and then carbothermal reduction sets in to induce SiOC formation. Such fundamental understanding is supported by both synchrotron X‐ray diffraction study and reactive force field simulation. This work for the first time unifies the understanding of atomic evolution process of polysiloxane‐based polymer to ceramic conversion.

Polymer-derived ceramics are a promising class of high-temperature materials. This work uses LAMMPS and reactive force field (ReaxFF) energy potential to first-time quantify the atomic evolution of the polymer-to-ceramic conversion. Three different polymer structures are selected based on initial carbon content and molecular structure differences. From these simulations, the ceramic composition, yield, atomic structure, bond change, and radial distribution function (RDF) are comprehensively analyzed and provided data that are not available otherwise. The ceramic compositions correlate with the polymer compositions.

No abstract

No abstract