MISC

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

268
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
DOI
https://doi.org/10.1016/j.nimb.2010.05.022
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000282301100030&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.nimb.2010.05.022
  • ISSN : 0168-583X
  • Web of Science ID : WOS:000282301100030

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