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Theory of large-scale electronic structure calculation and nanoscale mechanical property in fracture behavior of silicon

Published online by Cambridge University Press:  01 February 2011

Takeo Hoshi
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan. Core Research for Evolutional Science and Technology (CREST-JST), Japan Science and Technology Agency, Honcho, Kawaguchi-shi, Saitama,Japan.
Ryu Takayama
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan. Research and Development for Applying Advanced Computational Science and Technology (ACT-JST), Japan Science and Technology Agency.
Yusuke Iguchi
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan.
Takeo Fujiwara
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan. Core Research for Evolutional Science and Technology (CREST-JST), Japan Science and Technology Agency, Honcho, Kawaguchi-shi, Saitama,Japan.
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Abstract

Several theories and program codes were developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The fundamental concepts are generalized Wannier state and Krylov subspace. Test calculations were carried out with upto 106 atoms using a standard workstation. How electronic state is described in large-scale calculation was demonstrated on Si(001)-(2×1) surface. As a practical application, cleavage fracture of silicon was simulated with 10-nm-scale samples for investigating its nanoscale mechanical behavior. Discussions are focused on the unstable (001) cleavage mode and the stable (experimentally observed) (111)-(2×1) cleavage mode. As well as elementary surface reconstruction, step formation and bending in cleavage path were observed. These results were compared with experiments, such as scanning tunneling microscope (STM).

Type
Research Article
Copyright
Copyright © Materials Research Society 2005

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