Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2026
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2602.17889 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866912915126222848 |
|---|---|
| author | Oyeniran, Noah Hu, Chongze |
| author_facet | Oyeniran, Noah Hu, Chongze |
| contents | This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii) selective atom swapping during MC iterations for more accurate and efficient predictions. Using (TiMo)-based double transition metal (DTM) carbide MXenes as a model system, ab initio MC simulations reveal that surface termination and coordination environments play critical roles in governing chemical ordering in MXenes. 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, changing the F/O ratio at prismatic termination sites or alternating the atomic coordination within the MXene lattices can induce an order-to-disorder transition in DTM MXenes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_17889 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab initio Monte Carlo prediction of order-to-disorder transitions in multicomponent MXenes Oyeniran, Noah Hu, Chongze Materials Science This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii) selective atom swapping during MC iterations for more accurate and efficient predictions. Using (TiMo)-based double transition metal (DTM) carbide MXenes as a model system, ab initio MC simulations reveal that surface termination and coordination environments play critical roles in governing chemical ordering in MXenes. 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, changing the F/O ratio at prismatic termination sites or alternating the atomic coordination within the MXene lattices can induce an order-to-disorder transition in DTM MXenes. |
| title | Ab initio Monte Carlo prediction of order-to-disorder transitions in multicomponent MXenes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.17889 |