Computational method for barrier strength 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

Barrier strength is defined as the threshold stress of dislocation reaction with TB when the activation energy is equal to zero. To obtain the barrier strength for the dislocation reaction with twin plane, dislocation reaction activation energy was calculated by adding a serial of shear stress to the MD simulation cell by using the method as described above (computational method for activation energy of dislocation reaction). Finally, the resolved shear stress–dependent activation energy of dislocation interaction with twin plane can be obtained. The obtained shear stress–dependent activation energy is fitted by using the following expression (38)Embedded Image(10)where Q0 is the activation energy at temperature of 0 K and stress of 0 GPa; τTB is the barrier strength; p and q are the energy barrier shape parameters. The fitted parameters in Eq. 10 for different dislocation reactions are plotted in fig. S3 and summarized in table S2. When the activation energy reaches zero, the corresponding shear stress is the barrier strength.

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