Computer simulation of the migration of self-interstitial atoms in alpha-zirconium

The migration of single interstitials and small interstitial clusters in alpha-zirconium at different temperatures has been analysed using a molecular dynamics model with a many-body interatomic potential. The migration exhibits a strong anisotropy. The defects are very mobile (with E-m approximate to 0.01 eV) along [1120] directions in the basal plane, and this motion is dominant for the single interstitial at low temperature and the di- and tri-interstitials at all temperatures. Above about 500 K, the single interstitial exhibits 2-D and 3-D motion, but E-m for non-basal motion is about 0.133 eV. These results point to important consequences for the behaviour of defects formed by displacement cascades in irradiated zirconium.