| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Atomic Structure and Mechanical Properties of Grain Boundaries in MoS2 |
| Author(s) |
Daniel Moore, Ian Winter, Scott Bobbitt, Michael Chandross, Fadi Abdeljawad |
| On-Site Speaker (Planned) |
Daniel Moore |
| Abstract Scope |
2D Transition-metal dichalcogenides (TMDCs), such as MoS2, have attracted considerable interest due to their remarkable mechanical strength, electronic bandgap, and, recently, magnetic tunability. However, the creation of large, defect-free, single-crystal 2D materials remains challenging. Grain boundaries (GBs) formed during synthesis and processing significantly influence the properties of these materials. Of particular interest is the mechanical behavior of GBs in MoS2 sheets. This study employs molecular dynamics simulations with ReaxFF interatomic potentials to investigate the structure and mechanical response of low-angle GBs in monolayer MoS2 across temperatures from cryogenic to ambient conditions and various strain rates. Notably, we identify two temperature-dependent phase change processes that initiate to relieve local stress within the system. Our work underscores the critical influence of grain boundary geometry on the mechanical behavior of TMDCs, providing insights for the development of more resilient materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Mechanical Properties, Modeling and Simulation, Computational Materials Science & Engineering |