Spatial configuration of atoms with high-energy atomic displacement cascade in α-Fe

摘要

Molecular dynamics simulations were performed to study the primary damage formation in α-Fe through collision cascades with a cascade energy of up to 100 keV. The pair analysis technique was introduced to characterize the spatial local structure distributions of atoms. The damaged microstructural unit characteristics of the body-centered cubic (bcc) crystal structure, as well as the number of point defects, followed a similar trend. Furthermore, the damaged atoms exist mostly in the microstructural characteristics of icosahedral and short-range ordering in amorphous states during and at the end of cascades. Most local spatial structures of the damaged atoms can be divided into two groups based on their corresponding non-characteristic index-pair change trends with time. The curves of the first group coincided with the vacancy (V) that exhibited one peak, whereas the curves of the second group exhibiting two peaks corresponded to the self-interstitial atoms (SIA). The maximum distance at which defects could interact with each other in space was the fifth nearest-neighbor distance of the atoms of perfect lattices in the bcc lattice. The number of local structural units of the damaged atoms that were connected with a single point defect (either V or SIA) continued to increase with increasing cascade energy by the end of the simulation. By contrast, the number of units that were connected with both V and SIA decreased. These results may help us understand the spatial configuration of atoms in the course of collision cascades.