TY - JOUR
T1 - Molecular dynamics simulations of oxygen Frenkel pairs in cerium dioxide
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
PY - 2010/10/1
Y1 - 2010/10/1
N2 - Molecular dynamics 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 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 CeO2 under electron irradiation.
AB - Molecular dynamics 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 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 CeO2 under electron irradiation.
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U2 - 10.1016/j.nimb.2010.05.022
DO - 10.1016/j.nimb.2010.05.022
M3 - Article
AN - SCOPUS:77956180185
SN - 0168-583X
VL - 268
SP - 2980
EP - 2983
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
IS - 19
ER -