کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1681380 | 1010437 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics simulations of oxygen Frenkel pairs in cerium dioxide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
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چکیده انگلیسی
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 ã1Â 0Â 0ã direction. When multiple oxygen FPs are introduced, the interstitials aggregate into a (1Â 1Â 1) plate-like cluster at relatively lower temperature lower than 600Â K, while they recombine with vacancies at elevated temperatures higher than 900Â K within 10Â ps. Molecular mechanics calculations of oxygen FPs on a (1Â 1Â 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 1/9ã1Â 1Â 1ã{1Â 1Â 1} oxygen interstitial platelets in CeO2 under electron irradiation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 268, Issue 19, 1 October 2010, Pages 2980-2983
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 268, Issue 19, 1 October 2010, Pages 2980-2983
نویسندگان
Kenichi Shiiyama, Tomokazu Yamamoto, Tatsuro Takahashi, Aurore Guglielmetti, Alain Chartier, Kazuhiro Yasuda, Syo Matsumura, Kazufumi Yasunaga, Constantin Meis,