CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2008, Vol. 25 ›› Issue (4): 488-492.

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Molecular Simulation on Migration of Kinks on a 30° Partial Dislocation in Silicon

WANG Chaoying, MENG Qingyuan, LI Chengxiang, ZHONG Kangyou, YANG Zhifu   

  1. Department of Astronautical Science & Mechanics, Harbin Institute of Technology, Harbin 150001, China
  • Received:2007-04-04 Revised:2007-07-22 Online:2008-07-25 Published:2008-07-25

Abstract: Left kink (LK) and right kink (RK) migration and velocity at different temperatures and shear stresses are obtained with molecular dynamics (MD) method. By means of nudged elastic band method (NEB) based on tight binding (TB) potential, migration energies of LK and RK are calculated. It shows that due to high migration energy a single LK or RK moves slowly. Multiple kink pair structure of LK and RK-reconstruction defect (RC) dissociated from RK accelerate motion of LK and RK. Particularly, RC makes 30° partial dislocation move faster.

Key words: 30°, partial dislocation, molecular dynamics, nudged elastic band method (NEB), kink, migration energy

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