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First-principles calculations of phase stability, electronic structure, and defect properties of perovskites for SOFC/SOEC electrodes

: Mutter, D.; Urban, D.F.; Elsässer, C.


Nagel, W.E.:
High Performance Computing in Science and Engineering 2019. Transactions of the High Performance Computing Center : Stuttgart, (HLRS) 2019
Cham: Springer Nature, 2021
ISBN: 978-3-030-66791-7 (Print)
ISBN: 978-3-030-66792-4 (Online)
ISBN: 978-3-030-66793-1
ISBN: 978-3-030-66794-8
Results and Review Workshop "High Performance Computing in Science & Engineering" <22, 2019, Stuttgart>
Bundesministerium für Bildung und Forschung BMBF (Deutschland)
Kopernikus Power2X
Fraunhofer IWM ()
computational science and engineering; high performance computing; modeling; simulation; vector supercomputers

Solid oxide fuel cells (SOFC) and solid oxide electrolyzer cells (SOEC), which transform chemical into electrical energy and vice versa, have the potential to make a significant contribution to the efforts of overcoming present problems of the energy economy in the near future. An optimal functionality of these devices requires a high catalytic activity at the electrodes, which strongly depends on point defect concentrations and on the capability of the material to allow for fast charge transfer reactions. Promising anode materials regarding these requirements are perovskite compounds (ABO3), where the transition-metal ion on the B site can adopt different oxidation states by accepting and releasing electrons during the oxygen reactions at the SOEC/SOFC surfaces. For LaFeO3, a typical representative of this material class, we present results regarding the phase stability and point defect formation energies derived by density functional theory GGA+U calculations. The influence of point defects on the electronic charge-carrier concentrations as a function of the oxygen partial pressure is studied and compared for the perovskite materials LaFeO3, LaMnO3 and CaMnO3. In addition to the scientific results, the performance of the DFT calculations applied for these studies on the ForHLR I computer cluster is reported.