First-Principles Investigation on Trapping of Multiple Helium Atoms within a Tungsten Monovacancy
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概要
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We examine the binding energy of helium trapped in a tungsten monovacancy using first-principles calculation based on density functional theory (DFT) and investigate the trapping of multiple helium atoms within a tungsten monovacancy. Calculation shows that a tungsten monovacancy can contain at least nine helium atoms. We find that six monovacancy-trapped helium atoms form a kind of a cluster structure with an octahedral configuration, and the cluster structure is tightly bound around a monovacancy located at the center of a W cube.
- 2013-01-25
著者
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Saito Seiki
Department Of Bioengineering Science Faculty Of Engineering. Okayama University
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Ohno Noriyasu
Department Of Electrical Engineering Faculty Of Engineering Nagoya University
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Nakamura Hiroaki
Fundamental Physics Simulation Research Division, National Institute for Fusion Science, Toki, Gifu 509-5292, Japan
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Ohno Noriyasu
Department of Energy Engineering and Science, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan
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Ito Atsushi
Fundamental Physics Simulation Research Division, National Institute for Fusion Science, Toki, Gifu 509-5292, Japan
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Takayama Arimichi
Fundamental Physics Simulation Research Division, National Institute for Fusion Science, Toki, Gifu 509-5292, Japan
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SAITO Seiki
Department of Energy Engineering and Science, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan
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