Molecular Dynamics Simulation of Hydrogen Injection onto Diamond Surfaces
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概要
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We demonstrate the chemical interaction of hydrogen atoms with single-crystal diamond by performing classical molecular dynamics (CMD) simulations based on the modified Brenner reactive empirical bond order (REBO) potential. Erosion of the diamond structure is shown not to occur for hydrogen injection energies $E_{\text{in}} < 5$ eV, which is consistent with Yada's experimental results. We also clarify that the increase in the temperature of diamond depends on the surface of diamond. This finding is similar to our previous simulation results that chemical sputtering of graphite depends on the surface of graphite. In addition, we obtain the time dependence of the temperature of diamond $T_{\text{dia}}$, which is saturated.
- 2011-01-25
著者
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Saito Seiki
Department Of Bioengineering Science Faculty Of Engineering. Okayama University
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Tamura Yuichi
Department Of Animal Science Faculty Of Agriculture Hokkaido University
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Kajita Shin
Ecotopia Science Institute Nagoya 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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KAJITA Shin
EcoTopia Institute of Nagoya University
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