| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
Developing ReaxFF for Simulation of Silicon Carbonitride Polymer-derived Ceramics |
| Author(s) |
Shariq Haseen, Peter Kroll |
| On-Site Speaker (Planned) |
Shariq Haseen |
| Abstract Scope |
Polymer-derived ceramics (PDCs) exhibit desirable properties such as enhanced mechanical properties at high temperatures, oxidation resistance, and use as prospective anodes in lithium-ion batteries. In order to investigate the polymer-to-ceramic conversion process, we develop a reactive force field (ReaxFF) for large-scale simulations of the pyrolysis of polysilazanes into SiCN ceramics. The approach promises to achieve quantum-chemical accuracy while maintaining fast calculations. Parameter optimization of ReaxFF is done through energy and force matching of static structures, for which we built an extensive library of crystalline and amorphous models. Trajectories obtained through ab initio molecular dynamic simulations are also used for parameter optimization. We use our final Si-C-N-H ReaxFF parameters to investigate the thermal conversion of polymers to PDCs. During elevated temperature simulations, we monitor the formation of gaseous species and identify chemical reactions. The resulting amorphous SiCN ceramics are analyzed to further elucidate the genesis of embedded carbon structures. |