1. Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La1-xSrxMnO3±δ
Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin-Madison
Motivation: La1-xSrxMnO3±δ (LSM) demixing potentially influences the cathode performance for Solid Oxide Fuel Cells (SOFC) .
Approach: Perform ab initio calculations to parameterize energetics on the perovskite lattice and use Monte Carlo simulations to study the LSM thermokinetics and cation demixing.
Gradients in P(O2) drive demixing, but we need cation thermokinetics for prediction µO
µLa
µSr
(La1-xSrx)MnO3±δ
P(O2)
Air
Electrolyte
Kinetic Monte Carlo determination of La, Sr diffusion constants
Ab Initio energetics of defect formation, interaction, hopping
+ empirical defect models
jV_A
jLa
jSr
Model the rate of demixing as a function of realistic SOFC operating conditions