Bonding Character of β-LiAl Crystal Containing Li Vacancy

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概要

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• The electronic structure and bonding character of /7-LiAl has been studiedby a molecular cluster model to clarify the electronic effects on the Li diffusion!The interactions of Li-Li, Li-Al and Al-Al are discussed using the Mullikenpopulation analysis. It is found that the Li-Al and the Al-AN bonds are relativelystrong, compared with the Li-[1 one. The Li-AN bond is considered unfavorable forthe Li diffusion. A formation of Li vacancy causes a redistribution of electrondensuty Wh1Ch 'effectuvely contrmbutes t0 the StlblJ1ZQt100 Of the System. It iS QlSofound that the electron distribution in the Li -Al bond changes into a favorableone for the Li diffusion when the vacancy is formed.

• 社団法人日本物理学会の論文
• 1985-06-15

著者

• ADACHI Hirohiko

  Department of materials science and engineering, Kyoto University

• KAWAI Shichio

  The Institute of Scientific and Industrial Research, Osaka University

• Kawai Shichio

  The Institute Of Scientific And Industrial Research Osaka University

• Kawai S

  The Institute Of Scientific And Industrial Research Osaka University

• Adachi Hirohiko

  Department Of Material Science And Engineering Kyoto University

• AZUMA Yoshiro

  Fhoton Factory, Institute for materials Structure Science, KEK

• Nakamatsu Hirohide

  The Institute Of Scientific And Industrial Research Osaka University

• Nakamatsu Hirohide

  The Institute For Chemical Research Kyoto University

• Nakamatsu Hirohide

  The Institute Of Scientific And Lndustrial Research Osaka University

• Azuma Yuko

  The Institute Of Scientific And Lndustrial Research Osaka University

• Adachi Hirohiko

  Department Of Chemistry Hyogo University Of Teacher Education

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