About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Nanostructured Materials in Extreme Environments IV
|
| Presentation Title |
Understanding of Structure and Stability of Three-Dimensional Interfaces Under Irradiation |
| Author(s) |
Youxing Chen, Qiang Zhu |
| On-Site Speaker (Planned) |
Youxing Chen |
| Abstract Scope |
Interfaces dictate how metallic nanostructures survive irradiation and heat, yet the understanding of recently discovered three-dimensional (3D) interfaces—characterized by nanometer-scale chemical and structural gradients—remains limited. To clarify their governing physics, we perform large-scale molecular-dynamics simulations on the Cu–Nb system across the entire composition range (0–100 at.% Nb) and 300–1700 K. Helmholtz free energies for the competing face-centered cubic (FCC), body-centered cubic (BCC) and liquid phases are compared for phase stability and phase diagram, while collective-variable metadynamics is employed for transition pathways and activation barriers. The resulting thermodynamic-kinetic landscape reveals composition–temperature windows in which 3D interfaces are metastable or thermodynamically preferred. These insights furnish quantitative design maps for radiation-tolerant nanolaminates. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Nuclear Materials, Thin Films and Interfaces |