Structure analysis of the defects generated by a thermal spike in single crystal CeO2: A molecular dynamics study

被引：2

作者：

Sasajima, Y. ^{[1
]}

Ajima, N. ^{[1
]}

Kaminaga, R. ^{[1
]}

Ishikawa, N. ^{[2
]}

Iwase, A. ^{[3
]}

机构：

[1] Ibaraki Univ, Grad Sch Sci & Engn, Dept Mat Sci & Engn, 4-12-1 Nakanarusawa, Hitachi, Ibaraki 3168511, Japan

[2] JAEA, Shirakata Shirane 2-4, Tokai, Ibaraki 3191195, Japan

[3] Osaka Prefecture Univ, Gakuen Cho 1-1, Sakai, Osaka 5998531, Japan

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2019年 / 440卷

关键词：

Molecular dynamics; Simulation; Ceria; Irradiation; Structural analysis; Defects; SWIFT HEAVY-ION; ENERGY IONS; DAMAGE; IRRADIATION; SIMULATION; TRACKS;

D O I：

10.1016/j.nimb.2018.12.013

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

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.

引用

页码：118 / 125

页数：8

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