Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1681380 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2010 | 4 Pages |
Abstract
Molecular dynamics simulations of oxygen Frenkel pairs (FPs) in cerium dioxide (CeO2) were carried out in order to understand their kinetic behavior. The results show that an oxygen FP recombine with the vacancy and the interstitial after the vacancy jump preferentially along the ã1Â 0Â 0ã direction. When multiple oxygen FPs are introduced, the interstitials aggregate into a (1Â 1Â 1) plate-like cluster at relatively lower temperature lower than 600Â K, while they recombine with vacancies at elevated temperatures higher than 900Â K within 10Â ps. Molecular mechanics calculations of oxygen FPs on a (1Â 1Â 1) plane show that the formation energy per a FP decreases with increase of the number of FPs. The theoretical results are consistent with the transmission electron microscopy observations of formation of 1/9ã1Â 1Â 1ã{1Â 1Â 1} oxygen interstitial platelets in CeO2 under electron irradiation.
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Kenichi Shiiyama, Tomokazu Yamamoto, Tatsuro Takahashi, Aurore Guglielmetti, Alain Chartier, Kazuhiro Yasuda, Syo Matsumura, Kazufumi Yasunaga, Constantin Meis,