Fig 1.
Two different sets of {111} planes for diamond- and sphalerite-structured crystals.
The circle and quadrilateral symbols represent the atoms in and below the plane of paper, respectively.
Table 1.
Key quantities for studying dislocations in Si, GaAs, InP and CdTe.
The lattice constant a and mechanical parameters are respectively in units of Å and GPa.
Fig 2.
The γ-surface and restoring force.
Discrete points represent the numerical results.
Table 2.
The fitting parameters γi in unit of J/m2.
Fig 3.
The maps of dislocation densities obtained from LTOD.
Fig 4.
The comparison of dislocation profiles/densities for GaAs obtained by classical PN model and LTOD.
Table 3.
The results of λ and ζ calculated from LTOD.
λPN and ζPN are the results of neglecting the SE. ζPN and ζ are in unit of Å.
Fig 5.
The projection of the dislocation in glide plane.
The black and red symbols respectively stand for atoms in and below the plane of paper. The deformation is represented by relative displacement of black circles for simplicity. The distance along b between dotted line and solid line in (b) represents relative displacement.
Fig 6.
The energy curves for GaAs.
Table 4.
The calculated results of Peierls stress in unit of GPa.
Where subscripts p and PN correspond to the results of considering and neglecting the SE, respectively. The superscript m corresponds to consider Emisfit only, and m + s corresponds to consider Emisfit and Estrain simultaneously. τexp is the experimental result taken from Ref. [15] except that of Si is taken form Ref [42]. τC−PN and τD−PN are the results of Ref. [16] and Ref. [19], respectively.
Fig 7.
The original γ-surface for glide set of Si given by Joos et al. and its corresponding effective γ-surface.
Table 5.
The fitting parameters of the original and effective γ-surfaces for 30° partial dislocation in Si, and the calculated Peierls stress.
The Peierls stress and fitting parameters are in units of GPa and J/m2, respectively. The result calculated by Joos et al. using classical PN model is also shown in parenthesis.
Fig 8.
The influence of SE on Emisfit and Estrain.
The thick and dashed lines correspond to the results without and with considering the SE, respectively.