Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2016, Vol. 27 ›› Issue (3): 57 doi: 10.1007/s41365-016-0057-y


MD and OKMC simulations of the displacement cascades in nickel

Wen-Jing Xiao 1  Gui-Yan Wu 1  Mei-Heng Li 1  Hui-Qiu Deng 1  Wei Zhang 2  Ping Huai 2  Wang-Yu Hu 1   

  1. 1 Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410012, China
    2 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
  • Contact: Wang-Yu Hu
  • Supported by:

    This study was supported by the CAS Strategically Leading Program of the Chinese Academy of Sciences (XD02004140) and the National Natural Science Foundation of China (Nos. 51371080, 11076012).

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Wen-Jing Xiao, Gui-Yan Wu, Mei-Heng Li, Hui-Qiu Deng, Wei Zhang, Ping Huai, Wang-Yu Hu. MD and OKMC simulations of the displacement cascades in nickel.Nuclear Science and Techniques, 2016, 27(3): 57     doi: 10.1007/s41365-016-0057-y


The molecular dynamics (MD) method was used to investigate the displacement cascades with primary knock-on atom (PKA) energies of 2–40 keV at 100 and 600 K. The migration energy of defects and their clusters was calculated by nudged elastic band (NEB) method. Object kinetic Monte Carlo (OKMC) was used to simulate the evolution of defects in Ni under annealing. In each annealing stage, the recombination mechanism was discussed and evolution of the defects under different cascade conditions was compared. It was found that the defects generated in high-temperature cascades are more stable than those in the low-temperature cascades. In addition, almost all the defects are annihilated during annealing process at low PKA energy. At PKA energy of 20–40 keV, however, a large number of defects would remain after annealing.

Key words: Displacement cascades, Molecular dynamics simulation, Object kinetic Monte Carlo