About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Engineering Ceramics: Microstructure-Property-Performance Relations and Applications
|
| Presentation Title |
Breaking the Charge Neutrality Boundary in Perovskite Using the PyCALPHAD Approach |
| Author(s) |
Adam E. Shenk, Ethan Cummings, Samuel Krimmel, Richard Otis, Yu Zhong |
| On-Site Speaker (Planned) |
Adam E. Shenk |
| Abstract Scope |
Space charge layers (SCL) occur near crystal grain boundaries within mixed ionic-electronic conductors commonly used as cathodes in solid oxide fuel cells (SOFC). Within space charge layers, altered concentrations of point defects and charge carriers, and therefore conductivity, are observed. The powerful and open-source thermodynamic modeling tool PyCALPHAD is used to create a custom, charge-dependent model to enforce the charged conditions observed in SCLs. The charge-dependent defect chemistry of a common cathode material, the perovskite (La,Sr)_(1-y) MnO_(3±δ) (LSM), is simulated and used to predict defect chemistry, conductivity, and distribution of charge carriers. This research provides a robust method to simulate the thermodynamic behavior of these space charge layers, paving the way for deeper understanding of the transport properties of these functional oxides. |