About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Characterization of Minerals, Metals and Materials 2026 - In-Situ Characterization Techniques
|
| Presentation Title |
Elucidating the Electrostatics at Grain Boundaries of Perovskite Solid Electrolytes Using 4D-STEM |
| Author(s) |
Xiaoqing Pan |
| On-Site Speaker (Planned) |
Xiaoqing Pan |
| Abstract Scope |
Understanding atomic structure and electrostatics at grain boundaries (GBs) is critical for enhancing ionic conductivity in solid electrolytes. We recently synthesized (Li₀.₃₇₅Sr₀.₄₃₇₅)(Ta₀.₃₇₅Nb₀.₃₇₅Zr₀.₁₂₅Hf₀.₁₂₅)O₃ (LSTNZH), achieving ionic conductivity beyond conventional doping limits, further improved by air-quenching. Using four-dimensional scanning transmission electron microscopy (4D STEM), we reveal the atomic structures and electrostatic properties of GBs in air-quenched LSTNZH, furnace-cooled LSTNZH, and Li₀.₃₇₅Sr₀.₄₃₇₅Ta₀.₇₅Zr₀.₂₅O₃. Our observations identify a built-in electric field at general (asymmetrical) GBs in air-quenched LSTNZH, characterized by charge accumulation: negative on one side, positive on the other. This finding is contrary to the conventionally assumed symmetric distribution. 4D STEM in combination with energy-dispersive X-ray spectroscopy and density functional theory calculations confirm elemental segregation at GBs, enriching Ta in grain interiors. Ab initio molecular dynamics further indicate weaker local electrostatic Li–Ta interactions relative to Li–Nb, enhancing ionic conductivity. These findings offer new insights into GB electrostatics and their influence on Li-ion transport. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Characterization, Ceramics, Other |