About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Modeling, AI Applications, and Method Development in Nuclear Materials
|
| Presentation Title |
TEM-Informed Molecular Dynamics Simulation of Helium Bubble Evolution at Grain Boundaries |
| Author(s) |
Quanyou Zhang, Chun Yin Wong , Elijah Davis, Khalid Hattar, Haixuan Xu |
| On-Site Speaker (Planned) |
Quanyou Zhang |
| Abstract Scope |
Helium bubbles nucleate and grow preferentially at grain boundaries (GBs), degrading structural materials in fission and fusion environments. Atomistic simulations have provided mechanistic insight into He–GB interactions, but are performed almost exclusively on idealized, high-symmetry bicrystal geometries. This leaves a persistent gap between simulated configurations and the microstructures actually observed in experiments, keeping the interpretation of in-situ TEM observations largely qualitative. To close this loop, we reconstruct thin-foil polycrystalline atomistic models directly from TEM images, extracting crystal orientations and GB traces from the experimental image and introducing helium interstitials into the reconstructed system. Molecular dynamics simulations then resolve bubble nucleation and early-stage growth within the experimentally observed boundary network, enabling direct comparison with in-situ TEM observations. This work aims to establish a transferable, coupled experimental–computational workflow linking in-situ irradiation experiments and atomistic modeling for predictive understanding of helium-driven degradation. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Computational Materials Science & Engineering |