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J. Jap. Inst. Met. Mater. V. 80(9) 570.pdf981.18 kBPDFView/Open
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Title: Al(111)表面近傍での水素原子の拡散特性における欠陥および合金元素の影響
Other Titles: Effects of Monoatomic Vacancies and Alloy Atoms on Hydrogen Diffusion at Al(111) Surfaces
Authors: 國貞, 雄治1 Browse this author →KAKEN DB
坂口, 紀史2 Browse this author →KAKEN DB
Authors(alt): Kunisada, Yuji1
Sakaguchi, Norihito2
Keywords: hydrogen adsorption
aluminum surfaces
density functional theory
Issue Date: Sep-2016
Publisher: 日本金属学会
Journal Title: 日本金属学会誌
Journal Title(alt): Journal of the Japan Institute of Metals
Volume: 80
Issue: 9
Start Page: 570
End Page: 574
Publisher DOI: 10.2320/jinstmet.JAW201605
Abstract: We have investigated trapping effects of monoatomic vacancies Vmono and alloy atoms on hydrogen diffusion at Al(111) surfaces. We performed first-principles calculations based on density functional theory with generalized gradient approximation in order to obtain the hydrogen adsorption energies in the vicinity of monoatomic vacancies and alloy atoms in Al(111) subsurfaces. We considered Si, Cr, Mn, Fe, Cu, Ge, and Zn as alloy atoms. We substituted one Al atom with one monoatomic vacancy or alloy atom, which corresponds to Al0.95X0.05(111) (X=Si, Cr, Mn, Fe, Cu, Ge, Zn, Vmono) surfaces. We found that all of monoatomic vacancies and alloy atoms increase adsorption energies. We also clarified that hydrogen atoms make strong covalent bonds in Cr, Mn, Fe-alloyed Al(111) subsurfaces, while they make only weak ionic bonds in pure and Si, Cu, Ge, Zn-alloyed Al(111) subsurfaces.
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 坂口 紀史

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