| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Microstructural, Mechanical, and Chemical Behavior of Solid Nuclear Fuel and Fuel-Cladding Interface II
|
| Presentation Title |
Density Functional Theory Study of Helium Diffusion in Ni-M alloys (M= Cr, Mo) |
| Author(s) |
Ximeng Wang, Yachun Wang, Yongfeng Zhang |
| On-Site Speaker (Planned) |
Ximeng Wang |
| Abstract Scope |
He embrittlement at high temperatures (HTHE) is a significant structural concern when subjected to fast neutron irradiation. Even at very low helium (He) concentrations, this phenomenon can occur due to the formation of bubbles along grain boundaries. Understanding the kinetics of bubble formation requires a thorough investigation of He diffusion in relevant alloys. Using face-centered cubic (FCC) Ni as the host metal, we introduce Ni and Mo atoms to represent Ni-Cr and Ni-Mo alloys. Employing density functional theory (DFT), nudged elastic band (NEB), and ab initio molecular dynamics (AIMD) calculations, we study He diffusion in pure Ni, Ni-Cr, and Ni-Mo alloys. Our findings reveal that He is attracted to Cr and repelled by Mo within FCC Ni. Consequently, Cr impedes He diffusion, whereas Mo enhances it compared to the case in pure Ni. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, |