不同温度下α-Fe中级联碰撞分子动力学模拟研究

Molecular Dynamics Simulation of Displacement Cascades in α-iron at Different Temperatures

  • 摘要: 采用分子动力学方法模拟了500~700 K温度下α-Fe中由1~50 keV的初级离位原子(PKA)引发的级联碰撞,研究了缺陷演化过程,并分析了不同阶段的PKA能量(EPKA)与缺陷存活数量(NFP)、成团率的关系以及温度对级联碰撞过程的影响,讨论了级联碰撞后产生的缺陷的取向结构,并得到以下结论:级联碰撞后产生的缺陷的原子取向与尺寸相关,可指导构建团簇、位错环等多种缺陷结构;EPKA较高时,大尺寸团簇的保留会明显提高缺陷存活数量,从而导致不同PKA能量阶段的NFP-EPKA拟合曲线指数有较大差别,温度的升高会使拟合曲线指数的变化量减小。

     

    Abstract: The displacement cascades in α-iron caused by 1.50 keV primary knock-on atoms (PKA) at temperature range from 500 to 700 K were simulated by molecular dynamics method in this work. The evolution of defects induced by displacement cascades was studied in detail, such as the structure of defects, the statistic of survival defects and clustered defects at different PKA energy stages and temperatures. The quantitative relationship between the energy of PKA (EPKA) at different stages and the number of survival Frenkel pairs (NFP) was analyzed. It is concluded that the structure of defects induced by displacement cascades is related to the size of defects, which could guide the construction of clusters, dislocation loops and other defects. The retention of large clusters would significantly improve the NFP when EPKA is high. As a result, the NFP-EPKA fitting curve’s exponents at different PKA energy stages are quite different, and the variation of fitting curve’s exponents will be reduced with the increase of temperature.

     

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