David Allen Richie

Accelerated dynamics simulations of interstitial-cluster growth

We apply parallel replica dynamics to simulate the growth of silicon interstitial clusters. Existing interstitial clusters are efficient traps for mobile interstitial and di-interstitial defects. For clusters involving more than four interstitials, many metastable structures are achieved by local bonding rearrangements. The shape of interstitial nuclei critically determines the final interstitial clusters. Once an elongated cluster is formed, additional captured interstitials diffuse in the chain direction and eventually settle at the chain ends, resulting in further elongation.