Journal
CHINESE PHYSICS B
Volume 25, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/25/5/056102
Keywords
irradiation; self-interstitial atoms; fusion material; tungsten
Categories
Funding
- Fundamental Research Funds for the Central Universities of Ministry of Education of China [A0920502051411-5, 2682014ZT30]
- Program of International Science and Technology Cooperation, China [2013DFA51050]
- National Magnetic Confinement Fusion Science Program, China [2011GB112001, 2013GB110001]
- National High Technology Research and Development Program of China [2014AA032701]
- National Natural Science Foundation of China [11405138]
- Southwestern Institute of Physics Funds, China
- Western Superconducting Technologies Company Limited, China
- Qingmiao Plan of Southwest Jiaotong University, China [A0920502051517-6]
- China Postdoctoral Science Foundation [2014M560813]
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Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms (SIAs) as well as the migration energy of tungsten (W) atoms. It was found that the difference of the < 110 > and < 111 > formation energies is 0.05-0.3 eV. Further analysis indicated that the stability of SIAs is closely related to the concentration of the defect. When the concentration of the point defect is high, < 110 > SIAs are more likely to exist, < 111 > SIAs are the opposite. In addition, the vacancy migration probability and self-recovery zones for these SIAs were researched by making a detailed comparison. The calculation provided a new viewpoint about the stability of point defects for self-interstitial configurations and would benefit the understanding of the control mechanism of defect behavior for this novel fusion material.
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