About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Mechanical Properties of Grain Boundaries in Molybdenum Disulfide |
| Author(s) |
Michael Chandross, Robert D Moore, Scott Bobbitt, Ian Winter, John Curry, Lisa Levandosky, Sophia Renaud, Fadi Abdeljawad |
| On-Site Speaker (Planned) |
Michael Chandross |
| Abstract Scope |
Molybdenum disulfide (MoS2) is widely used as a lubricant in vacuum applications over range of operating temperatures. As many processing techniques yield polycrystalline MoS2, establishing grain boundary (GB) structure-property relations is key to designing MoS2 with tailored mechanical properties. We present the results of atomistic simulations that study the structure and mechanical properties of GBs in MoS2 under tensile deformation. Our results reveal that above 100 K deformation is characterized by the nucleation of shear bands from GBs while at lower temperatures, the tensile deformation is dominated by the nucleation and propagation of deformation fronts. Quantitative analysis reveals a decrease in the ultimate stress and strain of MoS2 bicrystals with increasing temperature. Simulations of metastable GBs reveal that the strength and ductility decrease with the increase in energy of these boundary structures. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2022-1056 A). |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Thin Films and Interfaces, Mechanical Properties, Modeling and Simulation |