Elucidating the thermal degradation of silane-based polymers using reactive molecular dynamics simulations

Amorphous silicon carbide (a-SiC) is an advanced material with high thermal conductivity, good chemical stability, and high mechanical strength making it attractive for use as an alloy in advanced composites, mechanical abrasives, and electronic components. Thermal decomposition of polysilanes offers potential processing advantages over traditional solid-state methods because of the strong potential for microstructural control of ceramics. In this work, we study the thermal decomposition of polysilanes using large-scale reactive molecular dynamics (RMD) simulations. We perform RMD simulations on cross-linked polysilanes at elevated temperatures to understand the reactive pathways leading to the formation of a-SiC. We understand the decomposition process from formation of scissions, reactive radicals, and hybridization of carbon/silicon atoms. Qualitative comparisons of the thermal degradation process are being done against experimental data obtained from analytical techniques such as differential scanning calorimetry, gas chromatography, mass spectrometry, and Fourier transform infrared (FTIR) spectroscopy.



Acknowledgement: This work was supported by Office of Naval Research through a Multi-University Research Initiative (MURI) grant N00014-24-1-2313.