• NUCLEAR TECHNIQUES
  • Vol. 46, Issue 12, 120301 (2023)
Hong YING1、4, Ali WEN2、*, Suiru ZHOU3, Xue HAI2, Wenfeng ZHANG3, Cuilan REN2、**, Haining SHI1、4, and Hefei HUANG2
Author Affiliations
  • 1Suzhou Nuclear Power Research Institute Co., Ltd., Suzhou 215004, China
  • 2Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
  • 3School of New Energy and Materials, Southwest Petroleum University, Chengdu 610500, China
  • 4National Engineering Research Center for Nuclear Power Plant Safety & Reliability, Suzhou 215004, China
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    DOI: 10.11889/j.0253-3219.2023.hjs.46.120301 Cite this Article
    Hong YING, Ali WEN, Suiru ZHOU, Xue HAI, Wenfeng ZHANG, Cuilan REN, Haining SHI, Hefei HUANG. Molecular dynamics analysis of primary radiation damage evolution in nickel, iron, and tungsten[J]. NUCLEAR TECHNIQUES, 2023, 46(12): 120301 Copy Citation Text show less
    Changes in the number of primary knocks-on defects in nickel: (a) <135>, (b) <122>, and (c) <100> distinct crystal orientations under different temperatures and various PKA energies as a function of time
    Fig. 1. Changes in the number of primary knocks-on defects in nickel: (a) <135>, (b) <122>, and (c) <100> distinct crystal orientations under different temperatures and various PKA energies as a function of time
    Evolution of time-dependent defects in nickel at 300 K with PKA direction of <135> (a) Defect evolution and arrangements in nickel with PKA energy of 20 keV; insets (a2~a5) are the typical defect arrangements during the four typical stages (collision, thermal peak, quenching, and annealing) of the displacement cascades. Defect distributions during the thermal peak stage (b, c, d) and annealing stage (b2, c2, d2) of nickel with PKA energies of 2 keV, 5 keV, and 10 keV (red sphere represents vacancy, and blue sphere represents interstitial atoms) (color online)
    Fig. 2. Evolution of time-dependent defects in nickel at 300 K with PKA direction of <135> (a) Defect evolution and arrangements in nickel with PKA energy of 20 keV; insets (a2~a5) are the typical defect arrangements during the four typical stages (collision, thermal peak, quenching, and annealing) of the displacement cascades. Defect distributions during the thermal peak stage (b, c, d) and annealing stage (b2, c2, d2) of nickel with PKA energies of 2 keV, 5 keV, and 10 keV (red sphere represents vacancy, and blue sphere represents interstitial atoms) (color online)
    Comparison of the distribution of defects in nickel at 300 K and 500 K in <122> (a, a2, b, b2) and <100> (c, c2, d, d2) directions with PKA energy of 20 keV (red sphere represents vacancy, whereas the blue sphere represents interstitial atoms) (color online)
    Fig. 3. Comparison of the distribution of defects in nickel at 300 K and 500 K in <122> (a, a2, b, b2) and <100> (c, c2, d, d2) directions with PKA energy of 20 keV (red sphere represents vacancy, whereas the blue sphere represents interstitial atoms) (color online)
    (a) Defect number evolution of nickel in the <135> direction at various temperatures when the PKA energy is 10 keV, (b) Variation of steady-stage defect number of nickel at different temperatures and bombarding directions with PKA energies
    Fig. 4. (a) Defect number evolution of nickel in the <135> direction at various temperatures when the PKA energy is 10 keV, (b) Variation of steady-stage defect number of nickel at different temperatures and bombarding directions with PKA energies
    Variation curve of defect numbers of iron (a) and tungsten (b) with various PKA energies and bombarding in the <135> direction. (c) Steady-state defect numbers of iron and tungsten as a function of PKA energy and in the <135> direction. Inset (a2) is the secondary displacement cascade, whereas inset (b2) is the partially enlarged view of (b).
    Fig. 5. Variation curve of defect numbers of iron (a) and tungsten (b) with various PKA energies and bombarding in the <135> direction. (c) Steady-state defect numbers of iron and tungsten as a function of PKA energy and in the <135> direction. Inset (a2) is the secondary displacement cascade, whereas inset (b2) is the partially enlarged view of (b).
    Thermal peak and steady-state defect distribution in (a, a2) iron and (b, b2) tungsten at the thermal spike and annealing stages, respectively, in the <135> direction when the simulated temperature is 300 K and PKA energy is 20 keV
    Fig. 6. Thermal peak and steady-state defect distribution in (a, a2) iron and (b, b2) tungsten at the thermal spike and annealing stages, respectively, in the <135> direction when the simulated temperature is 300 K and PKA energy is 20 keV
    Variations of defect recombination (a) and survival (b) rates of nickel, iron, and tungsten with PKA energy at 300 K and 500 K and in the <135> direction
    Fig. 7. Variations of defect recombination (a) and survival (b) rates of nickel, iron, and tungsten with PKA energy at 300 K and 500 K and in the <135> direction
    Comparison of defect numbers of nickel, iron, and tungsten calculated by using various methods
    Fig. 8. Comparison of defect numbers of nickel, iron, and tungsten calculated by using various methods

    材料

    Materials

    势函数

    Potentials

    晶格参数Lattice parameters
    300 K400 K500 K

    本文

    This work

    参考

    Reference

    本文

    This work

    参考

    Reference

    本文

    This work

    参考

    Reference

    镍NickelModified Bony-2011a3.523.516d3.5213.521d3.52293.526d
    铁IronM07-Bb2.8612.860e2.8642.864e2.8682.868e
    钨TungstenChen-2018c3.1693.169f3.1693.171f3.1723.173f
    Table 1. Atomic interactional potentials of nickel, iron, and tungsten metal and the calculated lattice parameters at various temperatures

    材料

    Materials

    离位阈能

    Ed / eV

    bArc-dpacArc-dpa
    本文This work参考Referencea本文This work参考Referencea
    镍Nickel39-1.962-1.0110.2730.23
    铁Iron40-0.535-0.5680.1790.286
    钨Tungsten70-0.374-0.560.1180.12
    Table 2. Material parameters of nickel, iron, and tungsten used for the Arc-dpa model simulation
    Hong YING, Ali WEN, Suiru ZHOU, Xue HAI, Wenfeng ZHANG, Cuilan REN, Haining SHI, Hefei HUANG. Molecular dynamics analysis of primary radiation damage evolution in nickel, iron, and tungsten[J]. NUCLEAR TECHNIQUES, 2023, 46(12): 120301
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