MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Atomic Structure of Faceted Σ3 CSL Grain Boundary in Silicon: HRTEM and Ab-initio Calculation
Norihito SakaguchiHideki IchinoseSeiichi Watanabe
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2007 Volume 48 Issue 10 Pages 2585-2589

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Abstract

{112} Σ3 CSL grain boundary in silicon was investigated by high-resolution transmission electron microscopy (HRTEM) and ab-initio calculation. A {112} Σ3 CSL boundary consisted of two segments which differed in atomic structure. The segment near the connected corner to {111} Σ3 CSL boundary showed symmetric structure and the other long segment, being distant region from the corner, showed asymmetric structure. It was shown that the asymmetric structure is more stable than the symmetric one. In the symmetric segment a 5-fold coordinated atom presented, which elevated the structure energy of the boundary and produced a new state in the band gap.

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© 2007 The Japan Institute of Metals and Materials
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