About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Ceramics for Clean Hydrogen
|
| Presentation Title |
An Analytical Tool to Evaluate Defect Thermodynamics of (La,Ba)Fe1-xMxO3-δ Perovskites for Solid-Oxide Cell Applications |
| Author(s) |
Yueh-Lin Lee, Yuhua Duan, Dan C. Sorescu, Wissam A. Saidi, Dane Morgan, Thomas Kalapos, William T. Epting, Gregory Hackett, Harry Abernathy |
| On-Site Speaker (Planned) |
Yueh-Lin Lee |
| Abstract Scope |
A defect thermodynamics modeling tool of (La,Ba)Fe1-xMxO3-δ perovskites which includes energetic information about oxygen vacancy formation, hydration, hydride formation, and charge disproportionation reactions has been developed1. This tool incorporates defect energies and entropies expressed as sixth order polynomial functions to allow refinements of the defect reaction equilibrium constants in the thermodynamic analysis. Calculation of (La,Ba)Fe1-xMxO3-δ Brouwer diagrams as a function of pO2/pH2O and pH2/H2O in a range of temperatures of interest is facilitated by this modeling tool. The results obtained can provide direct guidance on how the electronic and ionic defect concentrations of the triple conducting perovskite materials can be used to optimize performance of solid oxide cells for energy applications. The impact of magnetic and electronic structures of the perovskites on the defect reaction energies and entropies as obtained from density function theory modeling and the role played by hydride defect species will also be discussed. 1https://edx.netl.doe.gov/dataset/triple_conducting_perovskite_defect_model |