2010年10月
Molecular dynamics simulations of oxygen Frenkel pairs in cerium dioxide
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
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- 巻
- 268
- 号
- 19
- 開始ページ
- 2980
- 終了ページ
- 2983
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1016/j.nimb.2010.05.022
- 出版者・発行元
- ELSEVIER SCIENCE BV
Molecular dynamics simulations of oxygen Frenkel pairs (FPs) in cerium dioxide (CeO(2)) 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 < 1 0 0 > direction. When multiple oxygen FPs are introduced, the interstitials aggregate into a (1 1 1) plate-like cluster at relatively lower temperature lower than 600 K. while they recombine with vacancies at elevated temperatures higher than 900 K within 10 ps. Molecular mechanics calculations of oxygen FPs on a (1 1 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 1/9 < 1 1 1 >{1 1 1} oxygen interstitial platelets in CeO(2) under electron irradiation. (c) 2010 Elsevier B.V. All rights reserved.
- リンク情報
- ID情報
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- DOI : 10.1016/j.nimb.2010.05.022
- ISSN : 0168-583X
- Web of Science ID : WOS:000282301100030