About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Advanced Materials for Energy Conversion and Storage 2023
|
Presentation Title |
First-Principles Studies of Metal Nanoparticles on Substrates for Advanced Manufacturing Applications |
Author(s) |
Lan Li |
On-Site Speaker (Planned) |
Lan Li |
Abstract Scope |
The goal of our study is to use advanced manufacturing to build a high-temperature irradiation-resistant thermocouple (HTIR-TC) for real-time temperature measurement in a nuclear reactor. A HTIR, consisting of Mo and Nb, offers the better performance than traditional TCs. To better control the advanced manufacturing process of Mo and Nb HTIR-TCs, we applied first-principles density functional theory-based methods to reveal the adsorption and diffusion mechanisms of printed Mo and Nb nanoparticles on the α-Al2O3 substrate. We found that Mo and Nb adatoms prefer to adsorb to the same locations on the surface. The larger adsorption energies calculated for Nb compared to Mo indicate that Nb adatom-surface interactions are stronger than Mo. Overall, Mo and Nb follow roughly the same diffusion paths. This presentation will also demonstrate the effect of the nanoparticle size on the nanoparticle-substrate interaction. These results will provide a guidance on optimizing advanced manufacturing processes. |
Proceedings Inclusion? |
Planned: |
Keywords |
Additive Manufacturing, Computational Materials Science & Engineering, Other |