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

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 proceeding › Conference 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 language	English
Title of host publication	Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008
Editors	Anter El-Azab
Publisher	Department of Scientific Computing, Florida State University
Pages	598-601
Number of pages	4
ISBN (Electronic)	9780615247816
Publication status	Published - 2008
Event	4th International Conference on Multiscale Materials Modeling, MMM 2008 - Tallahassee, United States Duration: Oct 27 2008 → Oct 31 2008

Publication series

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

Conference

Conference	4th International Conference on Multiscale Materials Modeling, MMM 2008
Country/Territory	United States
City	Tallahassee
Period	10/27/08 → 10/31/08

All Science Journal Classification (ASJC) codes

Materials Science(all)

Cite this

Shiiyama, K., Yamamoto, T., Takahashi, T., Guglielmetti, A., Chartier, A., Yasuda, K., Matsumura, S., Yasunaga, K., & Meis, C. (2008). Molecular dynamics study of Frenkel pairs in cerium dioxide. In A. El-Azab (Ed.), Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008 (pp. 598-601). (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008). Department of Scientific Computing, Florida State University.

Molecular dynamics study of Frenkel pairs in cerium dioxide. / Shiiyama, Kenichi; Yamamoto, Tomokazu; Takahashi, Tatsuro et al.
Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. ed. / Anter El-Azab. Department of Scientific Computing, Florida State University, 2008. p. 598-601 (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Shiiyama, K, Yamamoto, T, Takahashi, T, Guglielmetti, A, Chartier, A, Yasuda, K, Matsumura, S, Yasunaga, K & Meis, C 2008, Molecular dynamics study of Frenkel pairs in cerium dioxide. in A El-Azab (ed.), Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008, Department of Scientific Computing, Florida State University, pp. 598-601, 4th International Conference on Multiscale Materials Modeling, MMM 2008, Tallahassee, United States, 10/27/08.

Shiiyama K, Yamamoto T, Takahashi T, Guglielmetti A, Chartier A, Yasuda K et al. Molecular dynamics study of Frenkel pairs in cerium dioxide. In El-Azab A, editor, Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. Department of Scientific Computing, Florida State University. 2008. p. 598-601. (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).

Shiiyama, Kenichi ; Yamamoto, Tomokazu ; Takahashi, Tatsuro et al. / Molecular dynamics study of Frenkel pairs in cerium dioxide. Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. editor / Anter El-Azab. Department of Scientific Computing, Florida State University, 2008. pp. 598-601 (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).

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title = "Molecular dynamics study of Frenkel pairs in cerium dioxide",

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.",

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

note = "Funding Information: A part of this study was supported by the Grant-in-Aid for Scientific Research (B) (#17360313) from JSPS. Publisher Copyright: {\textcopyright} MMM 2008. All rights reserved.; 4th International Conference on Multiscale Materials Modeling, MMM 2008 ; Conference date: 27-10-2008 Through 31-10-2008",

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AU - Shiiyama, Kenichi

AU - Yamamoto, Tomokazu

AU - Takahashi, Tatsuro

AU - Guglielmetti, Aurore

AU - Chartier, Alain

AU - Yasuda, Kazuhiro

AU - Matsumura, Syo

AU - Yasunaga, Kazufumi

AU - Meis, Constantin

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N2 - 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.

AB - 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.

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Molecular dynamics study of Frenkel pairs in cerium dioxide

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