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分子动力学模拟BCC铁中级联碰撞产生的缺陷结构及其演变(英文)

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

    摘要
  • 摘要: 用分子动力学模拟BCC铁中级联碰撞原子的演变过程.结果显示,级联碰撞的原子不仅可以临时地产生自间隙原子、空位、以及<100>,<110>和<111>哑铃型缺陷,也可以产生<110>和<111>,以及<110>和<110>哑铃型缺陷的复合缺陷.模拟显示在模拟的能量范围内,如果初级碰撞原子的能量越大,该原子引起的级联碰撞覆盖区域会越大.发现具有几千电子伏特初级碰撞能量的原子引起的级联碰撞覆盖区域大约为11~15个晶格常数大小.同时还发现在级联碰撞的初始阶段(0.0~0.75 ps)不仅会有自间隙原子与空位的生成,同时也会有少量的自间隙原子与空位缺陷复合而消失.

     

    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.

     

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