Molecular dynamics simulations of the interaction between 60° dislocation and self-interstitial cluster in silicon

Abstract

Abstract Molecular dynamics simulations are performed to investigate the interaction between 60° shuffle dislocation and tetrainterstitial ( I 4 ) cluster in silicon, using Stillinger–Weber (SW) potential to calculate the interatomic forces. Based on Parrinello–Rahman method, shear stress is exerted on the model to move the dislocation. Simulation results show that the I 4 cluster can bend the dislocation line and delay the dislocation movement. During the course of intersection the dislocation line sections relatively far away from the I 4 cluster accelerate first, and then decelerate. The critical shear stress unpinning the 60° dislocation from the I 4 cluster decreases as the temperature increases in the models.