AI Article Synopsis
- A specialized genetic algorithm (GA) was applied to investigate the structural stability of samarium-doped ceria (SDC) for low-temperature fuel cells, focusing on two different concentrations (3.2% and 6.6%).
- At 3.2% SDC, samarium (Sm) atoms tend to stay near oxygen vacancies, whereas at 6.6%, there's a balance in Sm-vacancy interactions leading to a preferred separation of about 6 Å between vacancies.
- The study also examined oxygen diffusion barriers in both concentrations, finding them similar to those in Gd-doped ceria, which aids in understanding how dopant and vacancy interactions affect ionic conductivity in concentrated SDC.
Article Abstract
A specialized genetic algorithm (GA) is used to search the structural space of samarium-doped ceria (SDC) for the most energetically stable configurations which will predominate in low temperature fuel cells. A systematic investigation of all configurations of 3.2% SDC and a GA investigation of 6.6% SDC are presented for the first time at the DFT+U level of theory. It was found that Sm atoms prefer to occupy the nearest neighbor (NN) position relative to the oxygen vacancy at 3.2%, while at 6.6%, a balance exists between various Sm-vacancy interactions and the vacancies prefer to be separated by ∼6 Å. Also, the migration barriers for oxygen diffusion are calculated amongst the best structures in 3.2% and 6.6% SDC and are found to be comparable to the barriers in Gd-doped ceria at the DFT+U level of theory. While the migration calculations provide insight on the oxygen diffusion mechanism in this material, the favored configurations from our GA enable future research on concentrated SDC and contribute to the atomistic understanding of the influence of dopant-vacancy and vacancy-vacancy interactions on ionic conductivity.
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