Computational method for activation energy 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

The process of dislocation reaction with twin planes is a process of dislocation kink nucleation and migration in essence. Therefore, the activation energy of dislocation reaction with the twin plane is the activation energy for dislocation kink nucleation and migration. Schematics of the kink motion path for the dislocation interacting with the twin plane are plotted in fig. S2. For a given dislocation reaction with the twin plane, several stable configurations of dislocations with different kink pair widths were constructed. By using the nudged elastic band method, the activation energy for dislocation kink nucleation (Ef) and migration (Em) can be obtained (38). The activation energy Q of the dislocation reaction with the twin plane was then obtained according to Q = 2Ef + Em(39). The calculated results are summarized in Table 1 and table S1.

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