中国物理B ›› 2024, Vol. 33 ›› Issue (3): 36103-036103.doi: 10.1088/1674-1056/ad0ec4

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Electronic effects on radiation damage in α-iron: A molecular dynamics study

Lin Jiang(江林), Min Li(李敏), Bao-Qin Fu(付宝勤), Jie-Chao Cui(崔节超)†, and Qing Hou(侯氢)‡   

  1. Key Laboratory for Radiation Physics and Technology, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China
  • 收稿日期:2023-07-26 修回日期:2023-11-20 接受日期:2023-11-22 出版日期:2024-02-22 发布日期:2024-03-06
  • 通讯作者: Jie-Chao Cui, Qing Hou E-mail:jiechaocui@scu.edu.cn;qhou@scu.edu.cn
  • 基金资助:
    Project supported by the National MCF Energy Research and Development Program of China (Grant Nos. 2022YFE03200200 and 2018YFE0308101), the National Natural Science Foundation of China (Grant No. 12105194), and the Natural Science Foundation of Sichuan Province, China (Grant Nos. 2022NSFSC1265 and 2022NSFSC1251).

Electronic effects on radiation damage in α-iron: A molecular dynamics study

Lin Jiang(江林), Min Li(李敏), Bao-Qin Fu(付宝勤), Jie-Chao Cui(崔节超)†, and Qing Hou(侯氢)‡   

  1. Key Laboratory for Radiation Physics and Technology, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China
  • Received:2023-07-26 Revised:2023-11-20 Accepted:2023-11-22 Online:2024-02-22 Published:2024-03-06
  • Contact: Jie-Chao Cui, Qing Hou E-mail:jiechaocui@scu.edu.cn;qhou@scu.edu.cn
  • Supported by:
    Project supported by the National MCF Energy Research and Development Program of China (Grant Nos. 2022YFE03200200 and 2018YFE0308101), the National Natural Science Foundation of China (Grant No. 12105194), and the Natural Science Foundation of Sichuan Province, China (Grant Nos. 2022NSFSC1265 and 2022NSFSC1251).

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摘要： Iron (Fe)-based alloys, which have been widely used as structural materials in nuclear reactors, can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation, thus, the problems associated with the safe operation of nuclear reactors have been put forward naturally. In this work, a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process in α-Fe. Specifically, the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe. The simulation results reveal that both electronic stopping (ES) and electron-phonon coupling (EPC) can contribute to the decrease of the number of defects in the thermal spike phase. The application of ES reduces the number of residual defects after the cascade evolution, whereas EPC has a reverse effect. The introduction of electronic effects promotes the formation of the dispersive subcascade: ES significantly changes the geometry of the damaged region in the thermal spike phase, whereas EPC mainly reduces the extent of the damaged region. Furthermore, the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials.

关键词: radiation damage, electronic effects, molecular dynamics simulation, α -iron

Abstract: Iron (Fe)-based alloys, which have been widely used as structural materials in nuclear reactors, can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation, thus, the problems associated with the safe operation of nuclear reactors have been put forward naturally. In this work, a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process in α-Fe. Specifically, the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe. The simulation results reveal that both electronic stopping (ES) and electron-phonon coupling (EPC) can contribute to the decrease of the number of defects in the thermal spike phase. The application of ES reduces the number of residual defects after the cascade evolution, whereas EPC has a reverse effect. The introduction of electronic effects promotes the formation of the dispersive subcascade: ES significantly changes the geometry of the damaged region in the thermal spike phase, whereas EPC mainly reduces the extent of the damaged region. Furthermore, the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials.

Key words: radiation damage, electronic effects, molecular dynamics simulation, α -iron

中图分类号:  (Theory and models of radiation effects)

  • 61.80.Az
61.72.J- (Point defects and defect clusters) 63.20.kd (Phonon-electron interactions) 02.70.Ns (Molecular dynamics and particle methods)