کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1647678 | 1517321 | 2011 | 4 صفحه PDF | دانلود رایگان |
A transferable tight-binding (TB) model is presented within an orthogonal sps∗ basis set that incorporates the two-center intra-atomic parameters. It is crucial to include such terms in order to get more reliable results for linear defects in 3C-SiC. We tested our TB model for bulk properties, including the equilibrium lattice constant, structural energy difference between the zinc-blende (zb) lattice and the other plytypes of SiC. In our study, the 90° partial dislocation formation energies are obtained. The structural properties of 30° partial dislocation in 3C-SiC are also investigated. The results of reconstruction energies for both 30° and 90° partial dislocations are compared with the available of other theoretical calculations, and the structural stability is shown in 90° partial dislocation case.
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► Structural properties of 30° partial dislocations are investigated by TB model.
► 90° partial dislocation energies are obtained with atomic structural model.
► We incorporate the local environment dependent on-site atomic TB energy levels.
► TB parameters are transferable from bulk to linear defects.
Journal: Materials Letters - Volume 65, Issues 21–22, November 2011, Pages 3301–3304