Molecular dynamics study of Frenkel pairs in cerium dioxide

Kenichi Shiiyama, Tomokazu Yamamoto, Tatsuro Takahashi, Aurore Guglielmetti, Alain Chartier, Kazuhiro Yasuda, Syo Matsumura, Kazufumi Yasunaga, Constantin Meis

研究成果: Chapter in Book/Report/Conference proceedingConference contribution

抄録

Molecular dynamics (MD) 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 annihilates by recombination of the vacancy and the interstitial after the vacancy jump along the <100> direction. When multiple oxygen FPs are introduced, the interstitials aggregate into a (111) plate-like cluster at relatively lower temperature, while they annihilate by recombination with vacancies at elevated temperatures. The theoretical results are consistent with the transmission electron microscopy (TEM) observations of formation of {111} oxygen interstitial platelets in CeO2 under electron irradiation.

本文言語英語
ホスト出版物のタイトルProceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008
編集者Anter El-Azab
出版社Department of Scientific Computing, Florida State University
ページ598-601
ページ数4
ISBN(電子版)9780615247816
出版ステータス出版済み - 2008
イベント4th International Conference on Multiscale Materials Modeling, MMM 2008 - Tallahassee, 米国
継続期間: 10 27 200810 31 2008

出版物シリーズ

名前Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008

会議

会議4th International Conference on Multiscale Materials Modeling, MMM 2008
Country米国
CityTallahassee
Period10/27/0810/31/08

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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