Computational method for reaction heat of dislocation reaction
This protocol is extracted from research article:
Dislocation behaviors in nanotwinned diamond
Sci Adv, Sep 21, 2018; DOI: 10.1126/sciadv.aat8195

Reaction heat of dislocation TB reaction in slip mode I was obtained by calculating the total energy difference before and after the dislocation reaction. To exclude the TB and the surface effect on the dislocation energy, the dislocation energy was calculated by setting the dislocation line as far as possible from the TB and free surface. An energy convergent test was performed by using a serial of supercells with different sizes. The calculated dislocation energy as a function of supercell size is plotted in fig. S1. When the supercell size is larger than 198 Å × 25 Å × 98 Å, the calculated dislocation energy will converge. Therefore, the supercell size 209 Å × 25 Å × 138 Å (contains 115,200 atoms) was used, which is larger enough to exclude effect of boundaries.

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