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Structures and Energies of Symmetrical 〈001〉 Tilt Grain Boundaries in Silicon
Author(s) -
Kohyama M.
Publication year - 1987
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221410106
Subject(s) - grain boundary , tilt (camera) , silicon , boundary (topology) , condensed matter physics , geometry , crystallography , materials science , atomic physics , molecular physics , chemistry , physics , mathematics , mathematical analysis , metallurgy , microstructure
The energies and atomic structures of a series of symmetrical 〈001〉 tilt grain boundaries in silicon are calculated using the tight‐binding type electronic theory (the bond orbital model). There exists a continuity of boundary structures in the ranges 0° ≦ θ < 53.13° and 53.13° ≦ 90°. The type of boundary structures changes at the Σ = 5(130) boundary (θ = 53.13°); for this boundary, the model by Bacmann et al. is shown to be more energetically favorable. At the Σ = 5(120) (θ = 36.87°) and Σ = 5(130) (θ = 53.13°) boundaries, there exist comparatively deep cusps in the energy against θ curve. The discrepancy between the present results in silicon and the experimental observations in germanium for the Σ = 25(170) and Σ = 41(190) boundaries is discussed.