| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Phase Transformation of Diamond from Layered Graphene with Tilt Grain Boundaries |
| Author(s) |
Kasra Momeni, Nuruzzaman Sakib, Md Rashidul Alam |
| On-Site Speaker (Planned) |
Kasra Momeni |
| Abstract Scope |
The graphene-to-diamond phase transformation refers to converting graphene, a two-dimensional material, into a three-dimensional diamond material. Here, we investigated the effects of grain boundary (GB) misorientation angles and interlayer configurations of GB on the shear-assisted phase transformation of multilayer graphene into diamane. Using molecular dynamics (MD) simulations, we revealed that external shear facilitated the formation of orthorhombic graphite, which then transformed into the few-layer diamond structure. External shear was beneficial in transforming the phase up to the interlayer distance of 2.3 Ĺ. The impact of different GBs on transformation stress and strain was more significant in offset layer stacking compared to coincident layer stacking. Higher misorientation angles increased the defect density, serving as nucleation sites but reducing the stable diamond fraction post-decompression. External shear is beneficial for initiating diamond formation from graphene, particularly when paired with offset layer stacked GBs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Thin Films and Interfaces, ICME |