The dynamic properties of a double-period structure with a 90° partial dislocation were investigated using atomic simulation methods. By the use of molecular dynamics methods, the motion sequences of kinks and reconstruction defect of the double period structure were obtained. Based upon the conjugate gradients results and tight-binding potential, the formation energies Ef of kinks were computed. In addition, the migration barriers Wm of kinks were also calculated via nudged elastic band method with tight-binding potential. The results showed that Ef was smaller than Wm, which meant that the migration barrier of kinks dominated the motion of double period structures. According to the activation energies of short dislocation segments (2.17eV) and long dislocation segments (1.61eV), it was predicted that the experimental results could be between these two values.

Atomic Simulation of the Dynamic Properties for a Double Period Structure with 90° Partial Dislocation in Si. C.Wang, Z.Wang, Q.Meng, C.Li, H.Zheng: Superlattices and Microstructures, 2011, 50[2], 157-63