Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria
The atomistic structure and point-defect thermodynamics of the model Σ5(310)[001] grain boundary in CeO2 were explored with atomistic simulations. An interface with a double-diamond-shaped structural repeat unit was found to have the lowest energy. Segregation energies were calculated for oxygen v...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
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Multidisciplinary Digital Publishing Institute
2024
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| Online Access: | https://hdl.handle.net/1721.1/157268 |