Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria

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...

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Bibliographic Details
Main Authors: Usler, Adrian L., Heelweg, Henrik J., De Souza, Roger A., Genreith-Schriever, Annalena R.
Other Authors: Massachusetts Institute of Technology. Department of Chemistry
Format: Article
Published: Multidisciplinary Digital Publishing Institute 2024
Online Access:https://hdl.handle.net/1721.1/157268

Internet

https://hdl.handle.net/1721.1/157268

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