The role of MXene in the process of sintering HPCS to ceramic

Abstract This work presents a detailed investigation of the pyrolysis and sintering processes of hydridopolycarbosilane (HPCS) polymers, focusing on the formation of β-silicon carbide (β-SiC) and the influence of Ti3C2-Ox on material properties. Due to the computational limitations of density functional theory (DFT), molecular dynamics (MD) methods with appropriate potentials are necessary for simulating large-scale systems. In this study, machine learning techniques were applied, specifically the MACE (Multi-body ACE) model, to train potentials that are critical for accurately capturing the polymer’s transformation into β-SiC. The polymer structure was generated using a modified self-avoiding walk (SAW) method, which ensures a realistic configuration for the initial HPCS polymer model. Additionally, the interface between Ti3C2-Ox and both the amorphous polymer and SiC crystal structures was studied. The influence of the Ti3C2-Ox layer on SiC formation was explored using the trained potentials. It was found that stable bonds, particularly between Ti and C atoms, formed at the interface. These bonds significantly contribute to the stability of the resulting SiC material.