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 in this process. Due to the computational limitations of density functional theory (DFT), molecular dynamics methods with appropriate potentials are necessary for simulating large-scale systems, however, the available potentials are limited when the modeling process evolves relatively more element types or complex chemical-mechanical processes are studied. In this work, a machine learning based MACE (Multi-body ACE) model is adopted and trained to accurately capture the polymer's transformation into crystal SiC structures. Comparisons showed that the energy deviations between trained MACE and DFT remained below 0.4% across pyrolysis products, validating the accuracy of the model. Based on this trained model, the interface between Ti3C2–Ox and both the amorphous polymer and SiC crystal structures were studied. The influence of the Ti3C2–Ox layer on SiC formation was explored. It was found that stable bonds, particularly between Ti and C atoms, formed first at the interface. These bonds significantly contribute to the stabilization of the structure and promote an increased fraction of crystalline SiC in the final system.

Department(s)

Materials Science and Engineering

Publication Status

Open Access

Keywords and Phrases

2D materials; MXene; polymer derived ceramics

International Standard Serial Number (ISSN)

2053-1583

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2026 IOP Publishing, All rights reserved.

Creative Commons Licensing

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Publication Date

01 Sep 2026

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