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パラジウム<110>対称傾角粒界の原子構造と電子状態

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J. Jpn Inst. Metal 69(11) 1010.pdf738.51 kBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/75543

Title: パラジウム<110>対称傾角粒界の原子構造と電子状態
Other Titles: Atomic Structure and Electronic State of <110> Symmetric Tilt Boundaries in Palladium
Authors: 水口, 隆1 Browse this author
高田, 尚記2 Browse this author
池田, 賢一3 Browse this author →KAKEN DB
中島, 英治4 Browse this author
Authors(alt): Mizuguchi, Takashi1
Takata, Naoki2
Ikeda, Ken-ichi3
Nakashima, Hideharu4
Keywords: palladium
molecular dynamics
grain boundary energy
grain boundary structure
DV-Xα
cluster model
electronic structure
chemical bond
Issue Date: Nov-2005
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: 69
Issue: 11
Start Page: 1010
End Page: 1015
Publisher DOI: 10.2320/jinstmet.69.1010
Abstract: In this study, the energy and atomic structure of the <110> symmetric tilt boundaries in palladium were calculated using a molecular dynamics (MD) method and the electronic structures of hydrogen in the bulk and at the grain boundaries were calculated using discrete-variational Xα (DV-Xα) molecular orbital cluster calculaion by solving Hartree-Fock-Slater equation. The result of MD simulation revealed that the energy of the <110> symmetric tilt boundary of palladium depended on the misorientation angle and that there were large energy cusps at the misorientation angles which correspond to the {111}Σ3 and {113}Σ11 symmetric tilt boundaries. The atomic structure of all <110> symmetric tilt boundaries could consist of the combination of the {331} Σ19, {111}Σ3 and {113}Σ11 structural units and {110}Σ1 and {001}Σ1 single crystal units. The result of DV-Xα molecular orbital cluster calculation showed that the interstitial hydrogen atoms induced the palladium-hydrogen chemical bond which had a different energy level from the palladium-palladium bond. The component of the palladium-hydrogen bond at the grain boundaries was similar to those in the bulk palladium. It is clarified that electronic structure near the grain boundary is different from that in the perfect crystal.
Type: article
URI: http://hdl.handle.net/2115/75543
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: 池田 賢一

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