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 ›› 2014, Vol. 25 ›› Issue (5): 050603 doi: 10.13538/j.1001-8042/nst.25.050603

• NUCLEAR ENERGY SCIENCE AND ENGINEERING • Previous Articles    

The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation

LIU Wen-Guan, 1, 2 HAN Han ,1, 2 REN Cui-Lan ,1, 3 YIN Hui-Qin,1, 2 HUAI Ping,1, 2 ZOU Yang,1, 2 XU Hong-Jie, 1, 2   

  1. 1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
    2Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Chinese Academy of Sciences, Shanghai 201800, China
    3Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China
  • Contact: XU Hong-Jie E-mail:xuhongjie@sinap.ac.cn
  • Supported by:

    Supported by Science and Technology Commission of Shanghai Municipality (No. 11JC1414900), Project supported by the National Basic Research Program of China (No. 2010CB934501),Thorium Molten Salts Reactor Fund (No. XDA02000000), the National Natural Science Foundation of China (No. 11005148), the Special Presidential Foundation of the Chinese Academy of Science, China (No. 29), and the National Natural Science Foundation of China (No. 51371188)

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LIU Wen-Guan, HAN Han, REN Cui-Lan, YIN Hui-Qin, HUAI Ping, ZOU Yang, XU Hong-Jie. The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation.Nuclear Science and Techniques, 2014, 25(5): 050603     doi: 10.13538/j.1001-8042/nst.25.050603

Abstract:

Nb can improve the resistance of Ni-based Hastelloy N alloy to Te-induced intergranular embrittlement. First-principles calculations are performed to research this mechanism by simulating the Ni(111) surface and the ∑ 5(012) grain boundary. The calculated adsorption energy suggests that Te atoms prefer diffusing along the grain boundary to forming the surface-reaction layer with Nb on surface of the Ni alloy. First-principles tensile tests show that the Nb segregation can enhance the cohesion of grain boundary. The strong Nb-Ni bonding can prevent the Te migration into the inside of the alloy. According to the Rice-Wang model, the strengthening/ embrittling energies of Nb and Te are calculated, along with their mechanical and chemical components. The chemical bonds and electronic structures are analyzed to uncover the physical origin of the different effects of Te and Nb. Our work sheds lights on the effect of Nb additive on the Te-induced intergranular embrittlement in Hastelloy N alloy on the atomic and electronic level.

Key words: Nb, Hastelloy N, Te, First-principles calculations, Stress corrosion cracking, Molten salt reactor