| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Elucidating Microstructural Evolution Under Extreme Environments
|
| Presentation Title |
DFT-Informed Design of Radiation-Resistant Dilute Ternary Cu Alloys |
| Author(s) |
Vaibhav Vasudevan, Robert S Averback, Pascal Bellon, Thomas Schuler |
| On-Site Speaker (Planned) |
Vaibhav Vasudevan |
| Abstract Scope |
Prolonged irradiation of alloys leads to sustained fluxes of point defects to sinks, leading to deleterious microstructural evolutions. Solute addition has been shown to suppress these effects but only temporarily because solutes binding to vacancies are also fast diffuser. We propose using two synergistic solutes in a dilute ternary alloy where the second solute is a slow diffuser that binds strongly to the first solute. From existing ab-initio data for Cu alloys, Zr and Fe are selected as first solute and second solute, respectively. Using DFT calculations, we find that Zr-Fe clusters are very stable owing to a 0.21 eV Zr-Fe binding energy. The solute transport coefficients, calculated using the KineCluE code with input jump frequencies obtained by DFT, predict a strong reduction of the solute drag ratio, e.g., from 0.19 to 0.09 at 500K . Experimental validation is conducted on Cu-Zr-Fe thin films irradiated with heavy ions. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, Thin Films and Interfaces |