The {112} Σ3 CSL grain boundary was investigated by using high-resolution transmission electron microscopy and ab initio calculations. A {112} Σ3 CSL boundary consisted of 2 segments which differed in atomic structure. The segment near to the connected corner to {111} Σ3 CSL boundary exhibited symmetric structure and the other long segment, being distant region from the corner, exhibited an asymmetrical structure. It was shown that the asymmetrical structure was more stable than the symmetrical one. In the symmetrical segment a 5-fold coordinated atom presented, which elevated the structure energy of the boundary and produced a new state in the band gap.

Atomic Structure of Faceted Σ3 CSL Grain Boundary in Silicon: HRTEM and Ab initio Calculation. N.Sakaguchi, H.Ichinose, S.Watanabe: Materials Transactions, 2007, 48[10], 2585-9