About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Graphene Growth via Thermal Decomposition of SiC: Triumphs and Tragedies in Training an Ultra-Fast Force Field |
| Author(s) |
Salil Bavdekar, Michael MacIsaac, Douglas Spearot, Richard Hennig, Ghatu Subhash |
| On-Site Speaker (Planned) |
Salil Bavdekar |
| Abstract Scope |
Graphene is often grown on semiconducting surfaces like Si or SiC via processes like chemical vapor deposition or thermal decomposition. Ab initio and experimental studies provide some insight into the growth mechanisms. However, they cannot provide a complete mechanistic understanding as extensive controlled investigations cannot be performed at the relevant spatial (~10 nm) and temporal scales (~1 ns). Atomistic investigations can bridge the gap between quantum and microscale studies but require a force field (or interatomic potential) to describe the interactions between atoms. The accuracy of the atomistic simulations is heavily dependent on the ability of the force field to accurately capture the relevant physics of the problem, which, in this case, includes bulk as well as surface thermodynamics for the entire Si-C composition space. To this end, we develop an Ultra-Fast Force Field (UF3) for the Si-C system and present our findings regarding its successes and shortcomings. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |