CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2011, Vol. 28 ›› Issue (6): 915-921.

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Structure Evolution of Defects in BCC Iron by Dislacement Cascade:Molecular Dynamics Simulation

CAI Jun, LU Daogang, MA Yan, YU Gang   

  1. School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China
  • Received:2010-11-26 Revised:2011-04-18 Online:2011-11-25 Published:2011-11-25
  • Supported by:
    Supported by 973 Project of Ministry of Science&Technology of China(Grant No.2007CB209803)

Abstract: Structure evolution and nature of defects in bcc iron by displacement cascade are investigated with molecular dynamics simulation.Under irradiation displacement cascade induces temporarily self-interstitials,vacancies,<100>, <110>, and <111> dumbbell defects,and composite defects as well,such as,composite defect of <110> and <111> dumbbell defects.composite defect of <110> and dumbbell defects,and defect clusters.Numerical results show that a higher PKA energy might induce more SIAs.The region where atoms are displaced by displacement cascade is about 11-15a0 in size.A smaller PKA energy gives rise to a smaller region of displacement cascade.At initial stage of 0-0-0.75 ps in displacement cascade,recombination of self-interstitial atoms and vacancies is found.

Key words: molecuhr dynamics, displacement cascade, iron

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