| 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 Charge Distribution and Transport at Metal-ZrO2 Interface |
| Author(s) |
Ximeng Wang, Junliang Liu, Maryam Zahedian, Ricardo Vidrio, Yuhan Tong, Adrien Couet, Jennifer Choy, Alexander Kvit, Yongfeng Zhang |
| On-Site Speaker (Planned) |
Ximeng Wang |
| Abstract Scope |
Traditional corrosion mechanisms suggest homogeneous oxidation along the metal-oxide interface. However, this assumption is often violated in alloys subjected to high-temperature oxidation because of the existence of nanoscale metallic precipitates, which can affect charged particle transports and cause inhomogeneous oxidation. To investigate the impact of metallic precipitates and their interfaces with the oxide matrix, interfaces are constructed between various metals (e.g., Au, Ag, Al, Ni) and ZrO2. Density Functional Theory (DFT) simulations are applied to investigate the interface structures, charge distribution, and transfer across the interface. We found that there is charge transfer from the oxide to the metal, leading to a charge depletion region near the oxide interface and a charge accumulation region near the metal interface. The amount of charge transferred through the interface area depends on the activity of the metal side. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nuclear Materials |