First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTio_3

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概要

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• The microscopic mechanism of proton diffusion in the protonic conductor Sc-doped SrTiO3 isstudied by a first-principles molecular-dynamics simulation. It is shown that the proton formsan O-H bond with a neighboring 0 ion, and the f'reqtrency of the stretching vibration of the0-H bond is about 2800 cm ', which agrees reasonably well with the result of experiment. Twotypes of diffusion paths are observed: one is difftrsion around the O ion while retaining the O-Hbond, and the other is diffusion between the two neighboring O tons while switching the O-Hbond, During the former type of difftnsion, the stretching vibration proceeds and the length ofthe O-H bond is almost unchanged. The latter type of diffusion occtrrs frequently and quickly.

• 社団法人日本物理学会の論文
• 1997-01-15

著者

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• OKAZAKI Hideo

  Department of Physics,Faculty of Science,Niigata University

• Okazaki Hideo

  Department Of Physics Faculty Of Science Niigata University

• Shimojo Fuyuki

  Faculty Of Entegrated Arts And Sciences Hiroshima University

• SHIMOJYO Fuyuki

  Faculty of Integrated Arts and Sciences,Hiroshima University

• Shimojyo Fuyuki

  Faculty Of Integrated Arts And Sciences Hiroshima University

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