Atomic simulations of the dynamic properties of the 30 degrees partial dislocation in Si crystal

作者：Wang Chao ying^*; Meng Qing yuan; Zhong Kang you; Yang Zhi fu

来源：Physical Review B, 2008, 77(20): 205209.

DOI：10.1103/PhysRevB.77.205209

The dynamic properties of the 30 degrees partial dislocation in Si have been investigated by the molecular dynamics (MD) and nudged elastic band (NEB) methods. The migration processes are involved with the five different defects: left kink (LK), right kink (RK), reconstruction defect (RD), LK-RD complex (LC) and RK-RD complex (RC). According to the recorded migration steps, it is found that the motions of kinks are carried out by the transformation between kinks and their intermediate states under a majority of conditions. However, for the LK, one or more kink pairs are produced during its motion under relatively higher temperature and shear stress conditions. Moreover, RK dissociates to the RD+RC structure under the similar conditions. The velocity curves of LK and RK indicate that the above phenomena can promote the motion of the 30 degrees partial dislocation. All of these MD results are in good agreement with the migration barriers, which are computed by the NEB method. Both MD results and migration energies indicate that the migration properties of the 30 degrees partial dislocation are involved with the core structure of kinks. In addition, the RD can lower the migration energies of LK and RK. Thus, the LC and RC, especially the RC can greatly enhance the mobility of the 30 degrees partial dislocation in comparison with LK and RK.

• 出版日期2008-5
• 单位哈尔滨工业大学