Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La1-xSrxMnO3±δ Dane Morgan, Department of Materials Science and Engineering, University of.

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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: Use ab initio parameterized kinetic Monte Carlo (KMC) simulations to calculate diffusion coefficients. Combine with a defect model to calculate cation fluxes and determine demixing. Ab Initio parameterized KMC hamiltonian Diffusion coefficients from KMC + Defect model for chemical potential gradients Sr-V repulsion decreases Sr diffusion µO µLa µSr (La1-xSrx)MnO3±δ P(O2) Air Electrolyte jV_A jLa jSr Defect model predicts dμLa/dx > μSr/dx, further reducing Sr segregation Vac Sr La Predict demixing at SOFC conditions: La segregation to high P(O2) surface

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