The dynamic properties of the 30° partial dislocation in Si were investigated by using the molecular dynamics and nudged elastic band methods. The migration processes involved 5 different defects: left kink, right kink, reconstruction defect, left-kink+reconstruction defect complex and right-kink+reconstruction defect complex. According to the recorded migration steps, it was found that the motions of kinks were usually achieved via transformations between kinks and their intermediate states. However, for the left-kink, one or more kink pairs were produced during motion under relatively high-temperature and shear stress conditions. Moreover, the right-kink dissociated to give the RD+RC complex under similar conditions. The velocity curves of left and right kinks indicated that the above phenomena could promote the motion of the 30° partial dislocation. All of the MD results were in good agreement with migration barriers which were computed using the band method. Both the MD results and migration energies indicated that the migration properties of the 30° partial dislocation were involved with the core structure of kinks. In addition, the reconstruction defect could lower the migration energies of left- and right-kinks. Thus, the left and right complexes, especially the latter, could greatly enhance the mobility of the 30° partial dislocation in comparison with left- and right kinks.

Atomic Simulations of the Dynamic Properties of the 30° Partial Dislocation in Si Crystal. C.Wang, Q.Meng, K.Zhong, Z.Yang: Physical Review B, 2008, 77[20], 205209 (5pp)