About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Advanced Materials for Energy Conversion and Storage VII
|
Presentation Title |
Assessment of Grain Boundary Composition on the Thermodynamics Structural Properties in Concentrated Ceramic Oxides |
Author(s) |
Tara Boland, Arunima Singh, Peter Rez, Peter Crozier |
On-Site Speaker (Planned) |
Tara Boland |
Abstract Scope |
Ceramic oxides are used for a wide variety of technologically relevant applications from electrochemical devices, novel resistive switching devices, and oxygen sensors. Applications such as these typically rely upon the ability of oxides to conduct ions efficiently through the lattice. Recent nanoscale compositional characterization of the GB composition has shown different nominal concentrations of solutes could result in orders of magnitude increase in GB ionic conductivity relative to the undoped samples. This study assesses the properties of alkaline-earth metal dopants that, when present in high concentrations, significantly impact the GB properties in concentrated solid solutions often dominating the material's response. Computational modeling is employed using density functional theory to optimize the GB interfacial structure for various GB misorientations in CeO2. This study further develops our understanding of high solute GB composition enabling the development of methods such as selective doping to improve macroscopic ionic conductivity for GBs. |
Proceedings Inclusion? |
Planned: |