Atomic structure and electronic state of 〈110〉 symmetric tilt boundaries in palladium

Translated title of the contribution: Atomic structure and electronic state of 〈110〉 symmetric tilt boundaries in palladium

Takashi Mizuguchi, Naoki Takata, Ken Ichi Ikeda, Hideharu Nakashima

Research output: Contribution to journalArticle

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}∑3 and {113} ∑11 symmetric tilt boundaries. The atomic structure of all 〈110〉 symmetric tilt boundaries could consist of the combination of the {331} ∑19, {111)∑3 and {113)∑11 structural units and {110}∑1 and {001}∑1 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.

Original languageJapanese
Pages (from-to)1010-1015
Number of pages6
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume69
Issue number11
DOIs
Publication statusPublished - Nov 2005

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Palladium
Electronic states
atomic structure
palladium
electronics
Hydrogen
Grain boundaries
grain boundaries
Molecular orbitals
misalignment
Electronic structure
Molecular dynamics
molecular orbitals
molecular dynamics
electronic structure
Chemical bonds
hydrogen
chemical bonds
cusps
Electron energy levels

All Science Journal Classification (ASJC) codes

  • Metals and Alloys

Cite this

Atomic structure and electronic state of 〈110〉 symmetric tilt boundaries in palladium. / Mizuguchi, Takashi; Takata, Naoki; Ikeda, Ken Ichi; Nakashima, Hideharu.

In: Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals, Vol. 69, No. 11, 11.2005, p. 1010-1015.

Research output: Contribution to journalArticle

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