About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
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| Symposium
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Materials Corrosion Behavior in Advanced Nuclear Reactor Environments III
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| Presentation Title |
Density Functional Theory Study of Charge Distribution at Metal-ZrO2 Interface |
| Author(s) |
Ximeng Wang, Junliang Liu, Kieran Rivers, Ricardo Vidrio, Yuhan Tong, Adrien Couet, Jennifer Choy, Alexander Kvit, Yongfeng Zhang |
| On-Site Speaker (Planned) |
Ximeng Wang |
| Abstract Scope |
Conventional corrosion theories often assume homogeneous oxidation. However, oxides formed during oxidation often contain nanoscale metallic inclusions (NMI). The presence of NMIs, especially at high densities, may disrupt the transport of charged species and lead to inhomogeneous oxidation. To investigate the influence of NMIs, Density Functional Theory (DFT) calculations are employed to investigate charge distribution across the interface between various metals (e.g., Au, Ag, Al) and ZrO₂. The DFT results are coupled with theoretical analysis to assess the impact zone of NMIs by solving Poisson’s equation self-consistently. The results show that the amount of charge transferred across the interface depends on the activity of the metal and the doping level of the oxide. The influence of the metal-oxide interface can extend to hundreds of nm at low doping levels, implying that even small-sized NMI can affect charge transport in oxides significantly. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Other |