About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Use of integrated simulations and experiments for deciphering characterization results from CVD-based MXene synthesis |
| Author(s) |
Sajjad Hasan, Eric J. Payton |
| On-Site Speaker (Planned) |
Eric J. Payton |
| Abstract Scope |
Chemical Vapor Deposition (CVD) is a surface deposition technique that can be used to form thin layers of carbides as precursors to MXenes without the use of hydrofluoric acid for etch exfoliation. MXenes hold promise for a wide variety of applications such as energy generation and storage. High throughput characterization of CVD experiments forming different carbide stoichiometries faces many challenges, since multiple species can be observed to precipitate under similar conditions and thin films have lower signal-to-noise ratios in X-ray and electron diffraction. To address this challenge, we perform density functional theory calculations to aid in matching experimental X-ray diffraction patterns to the possible constituents (and combinations of constituents) that produce them. Results are discussed in the context of thermodynamics and kinetics of the processing, as well as the complementary characterization techniques such as Energy Dispersive X-Ray Spectroscopy (EDS) and Raman spectroscopy. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Characterization, Thin Films and Interfaces, Computational Materials Science & Engineering |