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    Atomic-Scale Simulation of Defect Cluster Formation in High-Energy Displacement Cascades in Zirconium

    Published: 01 January 2006

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    A systematic study of damage in high-energy cascades in Zr with primary knock-on-atom (PKA) energy up to 25 keV has been carried out by molecular dynamics (MD) over a temperature range from 100–600 K. The high number of simulations for each condition of temperature and energy has revealed the wide variety of defect clusters that can be created in cascades. Mobile or sessile, two-dimensional (2D) or three-dimensional (3D) clusters of both vacancy and interstitial type can be formed. The population statistics of clusters of each type and the fraction of vacancies and self-interstitial atoms (SIA) in clusters, were obtained, and their dependence on the temperature and PKA energy were investigated. Both vacancy and SIA clusters can be mobile. However, depending on their type, self-interstitial clusters exhibit one-dimensional, planar, or three-dimensional motions, whereas vacancy clusters of only one type can glide in one dimension only. We have also performed separate MD simulations of some SIA and vacancy clusters to study their thermal stability and possible transformations.


    Computer simulation, displacement cascade, radiation damage, point defect cluster, dislocation loop

    Author Information:

    Voskoboinikov, RE
    Research Assistant, Oxford Centre for Industrial and Applied Mathematics, Mathematical Institute, Oxford,

    Osetsky, YN
    Staff Scientist, Oak Ridge National Laboratory, Oak Ridge, TN

    Bacon, DJ
    Professor, The University of Liverpool, Brownlow Hill, Liverpool

    Committee/Subcommittee: E10.08

    DOI: 10.1520/STP37587S