Positron lifetime calculations on vacancy clusters and dislocations in Ni and Fe

Abstract

Positron lifetime calculations have been performed on vacancy clusters (stacking fault tetrahedra (SFT), vacancy loops), such clusters on dislocation line, interstitial clusters, such clusters on a dislocation line and dislocation line itself in order to investigate the so-called intermediate lifetimes observed in the experiments, namely, positron lifetimes between that at a matrix and that at a single vacancy. Before lifetime calculations, various defects were constructed in the model lattices and were relaxed completely to obtain the stable atomic structure by using N-body potentials. Then positron lifetime calculation was carried out for each defect. It was shown that positron lifetime for a SFT in Ni dependes on its size and becomes smaller with increasing the size. The positron wave function is mainly localized at the corner of a SFT, which gives rather lifetime, e.g., 130 ps for V 28, but when the cluster size is small, e.g., less than 10 vacancies, it gives a rather longer lifetime, e.g., 177 ps for V 6 because of the wave function localized at the inner space of a cluster. These behaviours are consistent with the experimental results. It was also found that the positron lifetime on a dislocation line and that at a jog are short (113 and 119 ps, respectively for Ni, 117 and 117 ps, respectively for Fe), close to the lifetime at matrix (110 ps for both Ni and Fe) and in these cases trapping potentials for a positron are shallow both for Ni and Fe.