About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Effects of Atomic Coordination on the Structural and Mechanical Properties of MXenes |
| Author(s) |
Noah Damilare Oyeniran, Chongze Hu |
| On-Site Speaker (Planned) |
Noah Damilare Oyeniran |
| Abstract Scope |
MXenes, a class of two-dimensional (2D) transition metal carbides and nitrides, offer strong potential for next-generation structural and flexible electronic applications. However, their mechanical properties remain underexplored, especially beyond conventional octahedral coordination. In this study, we employ first-principles density functional theory to systematically investigate the stiffness and bonding characteristics of Ti- and Mo-based MXenes across both octahedral and prismatic coordination environments. Our findings show that coordination geometry plays a dominant role in governing mechanical response: Ti-based MXenes are more stable and stiffer in octahedral coordination, whereas Mo-based MXenes exhibit superior mechanical properties under prismatic coordination. We also find that increasing layer thickness generally reduces stiffness and Young’s modulus. These results reveal a clear structure–property relationship and highlight the importance of atomic coordination in controlling the structural and mechanical properties of 2D materials. This work provides fundamental design guidelines for tuning MXene structures and associated mechanical properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Other, Mechanical Properties, Other |