中国物理B ›› 2017, Vol. 26 ›› Issue (9): 93104-093104.doi: 10.1088/1674-1056/26/9/093104

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

H F Gong(龚恒风), Y Yan(严岩), X S Zhang(张显生), W Lv(吕伟), T Liu(刘彤), Q S Ren(任啟森)   

  1. 1 ATF R&D, China Nuclear Power Technology Research Institute Co., Ltd, Shenzhen 518000, China;
    2 Shanghai Institute of Applied Physics, Division of Nuclear Materials and Engineering, Chinese Academy of Sciences, Shanghai 201800, China;
    3 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
    4 Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
  • 收稿日期:2017-03-23 修回日期:2017-05-23 出版日期:2017-09-05 发布日期:2017-09-05
  • 通讯作者: H F Gong E-mail:gonghengfeng@cgnpc.com.cn
  • 基金资助:
    Project supported by the Program of International S&T Cooperation, China (Grant No. 2014DFG60230), the National Basic Research Program of China (Grant No. 2010CB934504), Strategically Leading Program of the Chinese Academy of Sciences (Grant No. XDA02040100), the Shanghai Municipal Science and Technology Commission, China (Grant No. 13ZR1448000), the National Natural Science Foundation of China (Grant Nos. 91326105 and 21306220).

Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

H F Gong(龚恒风)1,2,3,4, Y Yan(严岩)1, X S Zhang(张显生)1, W Lv(吕伟)4, T Liu(刘彤)1, Q S Ren(任啟森)1   

  1. 1 ATF R&D, China Nuclear Power Technology Research Institute Co., Ltd, Shenzhen 518000, China;
    2 Shanghai Institute of Applied Physics, Division of Nuclear Materials and Engineering, Chinese Academy of Sciences, Shanghai 201800, China;
    3 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
    4 Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
  • Received:2017-03-23 Revised:2017-05-23 Online:2017-09-05 Published:2017-09-05
  • Contact: H F Gong E-mail:gonghengfeng@cgnpc.com.cn
  • Supported by:
    Project supported by the Program of International S&T Cooperation, China (Grant No. 2014DFG60230), the National Basic Research Program of China (Grant No. 2010CB934504), Strategically Leading Program of the Chinese Academy of Sciences (Grant No. XDA02040100), the Shanghai Municipal Science and Technology Commission, China (Grant No. 13ZR1448000), the National Natural Science Foundation of China (Grant Nos. 91326105 and 21306220).

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摘要： We investigated the effect of grain boundary structures on the trapping strength of HeN (N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The HeN defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the HeN defect increases with the defect size. Moreover, the binding strength of the HeN defect to the Σ3(112)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.

关键词: molecular dynamics, trapping strength, helium defect, grain boundary

Abstract: We investigated the effect of grain boundary structures on the trapping strength of HeN (N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The HeN defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the HeN defect increases with the defect size. Moreover, the binding strength of the HeN defect to the Σ3(112)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.

Key words: molecular dynamics, trapping strength, helium defect, grain boundary

中图分类号:  (Molecule transport characteristics; molecular dynamics; electronic structure of polymers)

  • 31.15.at
33.15.Fm (Bond strengths, dissociation energies) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)) 31.30.jf (QED calculations of level energies, transition frequencies, fine structure intervals (radiative corrections, self-energy, vacuum polarization, etc.))