Atomic simulation of the dynamic properties for a double period structure with 90 degrees partial dislocation in Si

作者：Wang, Chao ying^*; Wang, Zhen qing; Meng, Qing yuan; Li, Chen liang; Zheng, Hong wei

来源：Superlattices and Microstructures, 2011, 50(2): 157-163.

DOI：10.1016/j.spmi.2011.05.012

• Atomic simulation
• 90 degrees partial dislocation
• Dynamic property

The dynamic properties of a double period (DP) structure with a 90 degrees partial dislocation were investigated by atomic simulation methods in Si. By the use of molecular dynamics (MD) method, the motion sequences of kinks and reconstruction defect (RD) of DP structure were obtained. Based on the conjugate gradients (CG) results and tight-binding (TB) potential, the formation energies E-f of kinks were computed. In addition, the migration barriers W-m of kinks were also calculated via nudged elastic band (NEB) method with TB potential. The results show that E-f is smaller than W-m which means that the migration barrier of kink dominates the motion of DP structure. According to the activation energies of short dislocation segments (2.17 eV) and long dislocation segments (1.61 eV), we predict that the experimental results may be between these two values.

• 出版日期2011-8
• 单位哈尔滨工业大学; 哈尔滨工程大学