Computer simulation of vacancy loops and stacking faults in zirconium

MD description of damage production in displacement cascades in copper and α-iron

“…For example, low-and high-temperature experiments on copper have shown efficient production of stacking fault tetrahedra (SFTs) [7][8][9], but, with the exception of a preliminary report of our work [10], they have not been observed systematically in cascade simulation. This is rather surprising because MD simulations of the evolution of a hot, vacancy-rich zone have demonstrated effective formation of SFT under this condition [11][12][13]. Thus, we are undertaking an in-depth study of cascades in copper, an FCC metal with low stacking fault energy in which SFTs are observed.…”

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

“…Such extrinsic stacking faults were most often found for the smallest loops considered (less than 100 vacancies). This has already been predicted using a long range pair potential [24] rather than short range N-body potential as used here. In this latter work, it was found corresponding to the lowest basal stacking fault energy.…”

“…The first one, documented in the basic literature [23] and predicted in [24], is illustrated in Fig. 3 by comparing unrelaxed with relaxed configurations.…”

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

“…After the extensive review by Bacon in 1988 on point defects and point defect clusters in hcp metals [5], little attention has been paid to this subject. 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.…”

“…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]. As far as self-interstitial atom (SIA) clusters in Zr are concerned, de Diego et al [12] investigated the properties and mobility of small clusters, concluding that the most stable ones are formed in the {1 1 2 0} type-II prism planes.…”