About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Atomistic Modeling of Defect Evolution in 2D Materials Under Extremes |
| Author(s) |
Fadi Abdeljawad, Daniel Moore, Eva Zarkadoula, Michael Chandross |
| On-Site Speaker (Planned) |
Daniel Moore |
| Abstract Scope |
Molybdenum disulfide (MoS2) is a two-dimensional material widely used in many applications. Since many synthesis techniques yield polycrystalline MoS2, establishing grain boundary (GB) structure-property relations is key to designing MoS2 microstructures with tailored properties. Here, we employ classical atomistic simulations to investigate the atomic structure of GBs in MoS2 and properties of MoS2 sheets/films under various mechanical loading and radiation conditions. We characterize the atomic structure and energy of GBs as a function of boundary geometry. Simulations of both pristine and irradiated polycrystalline MoS2 reveal how irradiation alters deformation pathways. Through controlled primary knock-on atom events, we quantify the progressive transformation of polycrystalline MoS2 into an amorphous network by tracking the evolution of radiation-induced defects. We then establish how this structural transition influences deformation mechanisms and temperature-dependent tensile properties. More broadly, these results provide an atomistic framework for understanding the structural integrity and long-term reliability of MoS2 under extremes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, Modeling and Simulation |