About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Ab Initio Monte Carlo Prediction of Chemical Order and Disorder of Multicomponent MXenes |
| Author(s) |
Chongze Hu, Noah Oyeniran |
| On-Site Speaker (Planned) |
Chongze Hu |
| Abstract Scope |
Understanding the chemical order and disorder in multicomponent MXenes is crucial for their precise design and synthesis. Using an integrated and improved ab initio Monte Carlo (MC) framework, we systematically investigate the minimum energy configurations (MECs) of (TiMo)-based double transition metal (DTM) carbide MXenes and demonstrate that surface termination and coordination environments play critical roles in governing chemical order
and disorder in these materials. Specifically, the formation of out-of-plane MXene (o-MXenes) with Mo segregation to outermost metallic layers (M’) is only driven by the oxygen (O) termination at prismatic sites. In contrast, O termination at octahedral sites and fluorine (F) termination at both prismatic and octahedral sites always promote the formation of o-MXenes with Ti segregated to M’’ layers. Furthermore, varying the F/O ratio at prismatic termination sites or alternating the atomic coordination within the MXene lattices changes the energetic preference between ordered and disordered states in (TiMo)-based MXenes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Phase Transformations |