| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2024
|
| Presentation Title |
Diffuse Interface Methods to Account for Grain Boundary Properties: Application to Ionic Conductors |
| Author(s) |
W. Beck Andrews, Andrew Danbury, Katsuyo Thornton |
| On-Site Speaker (Planned) |
W. Beck Andrews |
| Abstract Scope |
Grain boundaries play an important role in the mechanical and transport properties of polycrystalline materials. Accurate representations of grain boundaries are thus an important component of multiscale models that seek to understand structure-property relationships. At the microstructural scale, representing grain boundaries is challenging due to the disparity in length scale between the grain boundary thickness and the grain size. In this work, we report on two methods that account for the hindrance of ionic conductivity at grain boundaries: the Smoothed Boundary Method (SBM) and another diffuse interface approach based on matching to an analytical model system within a volume element. We extend the matched diffuse interface approach to elasticity to consider the lower elastic stiffness of grain boundaries, and we investigate mechanical effects on transport in a polycrystalline Li7La3Zr2O12 (LLZO) ionic conductor. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Energy Conversion and Storage, Mechanical Properties |