About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
From Atomic Defects to Mechanical Reliability: Large-Scale Molecular Dynamics of MXenes |
| Author(s) |
Sepideh Kavousi, Mohsen Asle Zaeem |
| On-Site Speaker (Planned) |
Mohsen Asle Zaeem |
| Abstract Scope |
Two-dimensional MXenes are among the most promising two-dimensional materials for applications ranging from energy storage to flexible electronics, yet their mechanical performance falls far below defect-free theoretical limits due to synthesis-induced vacancies and surface terminations. Here, we focus on surface-terminated titanium carbide MXenes. Building on our recently developed second nearest-neighbor modified embedded-atom-method (2NN-MEAM) potential, we present molecular dynamics (MD) simulations that bridge the length and time scales inaccessible to first-principles methods. We quantify carbon, titanium, and termination-site vacancy formation energies across layer thicknesses and establish quantitative defect–property relationships linking vacancy concentration and surface termination chemistry to elastic moduli and strength. Furthermore, we use multi-million MD simulations to reveal how pre-existing vacancy clusters concentrate stress and nucleate cracks under mechanical loading and how surface terminations and layer thickness govern damage tolerance. These results translate atomic-scale defects into predictive design trends that inform the processing of mechanically reliable MXene devices. |
| Proceedings Inclusion? |
Planned: |