2019年2月1日
Structure analysis of the defects generated by a thermal spike in single crystal CeO<inf>2</inf>: A molecular dynamics study
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
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- 巻
- 440
- 号
- 開始ページ
- 118
- 終了ページ
- 125
- 記述言語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.nimb.2018.12.013
In the present paper, we have extensively analyzed the atomic structures generated by supplying a thermal spike to the single crystal CeO2 that we previously analyzed for specimens by the molecular dynamics method [Y. Sasajima et al., Nucl. Instr. Meth. B 314 (2013) 202]. Our analysis results were compared with the atomic structures obtained by the actual experiments using HAADF-STEM and ABF-STEM [S. Takaki et al., Nucl. Instr. Meth. B 326 (2014) 140]. Our simulation results and the experimental observations agreed well on the following point that the lattice of cerium is maintained while oxygen atoms migrate from their equilibrium cites. In particular, our simulation reproduced the distribution of the numbers of oxygen atoms obtained from the analysis of TEM images. The detailed process of generation and elimination of vacancies has also been analyzed as a function of time. We found that the number of vacancies was increased abruptly immediately after the thermal spike, and the number subsequently dropped through a relaxation process within 3 ps.
- リンク情報
- ID情報
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- DOI : 10.1016/j.nimb.2018.12.013
- ISSN : 0168-583X
- SCOPUS ID : 85058376984