Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten

ABSTRACTThe configuration, slipping and rotation of self-interstitial atoms cluster along crystal orientation with different sizes in a tungsten are investigated systematically with molecular dynamics. It is found that (I) the SIA clusters with high symmetry are always favoured; (II) the SIA clusters can undergo one-dimensional fast migration along direction, and their migration barriers are no more than 0.07 eV, which is expected due to the strong interaction in the SIA clusters; (III) the rotation energy barriers of the SIA clusters are rather high and they are basically positively correlated with the size of the cluster. For example, the reorientation barrier is 0.66 eV for 1 SIA, 1.2–1.8 eV for SIAn (2 ≤ n ≤ 5) clusters and over 2.7 eV for SIAn (6 ≤ n ≤ 7) clusters. Compared with slipping of SIA clusters, is an infrequent event, especially for larger SIAs cluster, the vast majority SIAs cluster would have already recombination with vacancies or annihilates at surface and grain boundary thr...