Vacancy dislocation loops in zirconium and their interaction with self-interstitial atoms

In-situ atomic-scale observation of irradiation-induced void formation

“…S2, a void nucleus with a thickness of a few atomic layers is energetically more stable than a basal plane vacancy dislocation loop when the total number of vacancies is small. Similar calculation results are also reported for a-Zirconium 51,52 . This suggests that a void with a thickness of a few atomic layers should not collapse when the total number of vacancies is small.…”

Structure and properties of vacancy and interstitial clusters in α-zirconium

“…Kapinos et al [6] performed static simulations of vacancy platelets in Zr on (0 0 0 1) and f1 0 1 0g planes, concluding that the most favourable energetically are vacancy clusters with dislocation loop character 1 2 [0 0 0 1](0 0 0 1) and 1 2 ½1 0 1 0f1 0 1 0g. More recently, Kulikov and Hou [7] studied the morphology and thermal stability of voids and vacancy loops in Zr and found that the formation energy of voids is smaller than that of vacancy loops. Small vacancy clusters have been also identified in molecular dynamics simulation of displacement cascades [8][9][10][11].…”

An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium

“…Frank's review also stated that the diffusion of vacancies is only weakly anisotropic [22], citing self-diffusion studies by Seeger and Gösele [24] and Peterson [25]. Molecular dynamics simulations by Osetsky et al [26] and by Kulikov and Hou [27] found that, at reactor temperatures, interstitial diffusion occurs overwhelmingly in the basal plane.…”

“…5. Kulikov and Hou [27] took such defect interaction into account in a 2005 study on loop energies in Zr, maximally separating defects across periodic boundaries. For skewed simulation boxes the formation energy, E f , per vacancy increases with loop separation because the overlapping strain fields are of dissimilar character.…”