2021
DOI: 10.1149/10301.0931ecst
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Computational Modelling of Ceria-Based Solid Oxide Fuel Cell Electrolyte Materials

Abstract: A simulation methodology for calculating the lattice parameter and oxygen ion migration energy of ceria-based electrolyte formulations is devised. The results are analysed and benchmarked against experimentally obtained values to verify the efficacy of the simulation methodology. A total of 26, 2 x 2 x 2 samarium (Sm)and gadolinium (Gd)-doped supercells of different compositions and doping profiles were modelled and simulated by molecular mechanics force field methods using CP2K. The results of the computation… Show more

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