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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008
EditorsAnter El-Azab
PublisherDepartment of Scientific Computing, Florida State University
Pages598-601
Number of pages4
ISBN (Electronic)9780615247816
Publication statusPublished - 2008
Event4th International Conference on Multiscale Materials Modeling, MMM 2008 - Tallahassee, United States
Duration: Oct 27 2008Oct 31 2008

Publication series

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

Conference

Conference4th International Conference on Multiscale Materials Modeling, MMM 2008
CountryUnited States
CityTallahassee
Period10/27/0810/31/08

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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