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fcc 鉄(111)表面近傍での空孔形成における水素原子の影響

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J. Jap. Inst. Met. Mater. V. 79(9) 447.pdf1.04 MBPDFView/Open
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Title: fcc 鉄(111)表面近傍での空孔形成における水素原子の影響
Other Titles: Effects of Hydrogen Atoms on Vacancy Formation at fcc Fe(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
iron surfaces
vacancy formation
density functional theory
Issue Date: Sep-2015
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: 79
Issue: 9
Start Page: 447
End Page: 451
Publisher DOI: 10.2320/jinstmet.JAW201508
Abstract: We have investigated effects of hydrogen atoms on vacancy formation at fcc Fe(111) surfaces. To calculate hydrogen adsorption properties and vacancy formation energy, we performed first-principles calculations based on density functional theory with generalized gradient approximation. We considered fcc Fe(111) surfaces with monoatomic vacancies in second and third surface layers. We constructed exhaustive potential energy surfaces of hydrogen atoms in the vicinity of monoatomic vacancies, and obtained the most stable adsorption sites and corresponding adsorption energy. We found that hydrogen atoms can stably adsorb in the vicinity of monoatomic vacancies, while hydrogen atoms cannot be stable in the fcc Fe(111) subsurfaces without monoatomic vacancies. We also clarified that the vacancy formation energy is reduced by containing hydrogen atoms in the vicinity of vacancy sites. These results indicate that hydrogen atoms and vacancies can stabilize each other, which results in superabundant vacancies of fcc Fe(111) in hydrogen atmosphere.
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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