About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
A Panoramic View of MXenes via an Atomic Coordination-Based Design Strategy |
| Author(s) |
Chongze Hu, Noah Oyeniran, Oyshee Chowdhury, Traian Dumitrica, Panchapakesan Ganesh, Jacek Jakowski, Zhongfang Chen, Raymond R. Unocic, Michael Naguib, Vincent Meunier, Yury Gogotsi, Paul R. C. Kent, Bobby G. Sumpter, Jingsong Huang |
| On-Site Speaker (Planned) |
Chongze Hu |
| Abstract Scope |
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse practical applications. The transition metal and nonmetallic atoms in MXenes can exhibit distinct atomic coordination environments, but a fundamental understanding of MXenes’ phase diversity and its relationship with their hierarchical precursors, including intermediate MAX phases and parent bulk phases, remains limited. In this study, we unveil a wide range of MXenes and comprehensively evaluate their relative stabilities across a large chemical space. The key lies in considering octahedral, trigonal prismatic, and mixed atomic coordination environments characteristic of various bulk phases. Through this comprehensive structural library of MXenes, we uncover a close alignment between the phase stability of MXenes and that of their hierarchical 3D counterparts. Therefore, the atomic coordination environments in parent bulk phases can serve as reliable predictors for the design of MXenes, reducing reliance on intermediate MAX phases. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |