Atomic and Electronic Structures of Tilt Grain Boundaries in BCC Transition Metals

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概要

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• A tight-binding type electronic theory is used to calculate the configurationaland electronic structures of coincidence-related tilt grain boundaries in bcctransition metals a-Fe, Mo and W. To obtain the atomic configurations near thegrain boundaries, both electronic (d-band) and repulsive energies are calculatedand minimized : The change in the d-band energy @Ej is obtained using the secondmoment Gaussian approximation for the d-density of states (DOS), while theBorn-Mayer potential is used to estimate the change in the short-range repulsiveenergies. It is shown that the grain boundary structures depend sensitively on thespecies of transition metals, and the asymmetric grain boundaries can be stabilizedfor certain transition metals. We also present the local DOS of d-electrons, calcu-fated using the recursion method, on the atomic sites near the tilt grain boundaries.

• 社団法人日本物理学会の論文
• 1982-12-15

著者

• Yamamoto Ryoichi

  Department Of Chemical Engineering Kyoto University:crest Japan Sience And Technology Agency

• ISHIDA Yoichi

  Institute of Industrial Science, University of Tokyo

• Yamamoto Ryoichi

  Department Of Biology Faculty Of Science Osaka City University

• Yamamoto Ryoichi

  Department Of Metallurgy And Materials Science Faculty Of Engineering University Of Tokyo

• DOYAMA Masao

  Department of Materials Science and Metallurgy,Faculty of Engineering,The University of Tokyo

• Ishida Yoichi

  Institute Of Industrial Science University Of Tokyo

• MASUDA Kin-ichi

  Department of Materials Science and Engineering,Tokyo Institute of Technology

• HASHIMOTO Minoru

  Institute of Industrial Science,University of Tokyo

• Masuda Kin-ichi

  Department Of Materials Science And Engineering Tokyo Institute Of Technology

• Doyama Masao

  Department Of Metallurgy And Materials Science Faculty Of Engineering University Of Tokyo

• Doyama Masao

  Department Of Iron And Steel Engineering Faculty Of Engineering Nagoya University

• Hashimoto Minoru

  Institute Of Industrial Science University Of Tokyo:junior Technical College Of Electro-communicatio

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