Theoretical study of the interaction between hydrogen and 4d alloying atom in nickel

doi:10.1007/s41365-017-0235-6

Nuclear Science and Techniques ›› 2017, Vol. 28 ›› Issue (6): 82 doi: 10.1007/s41365-017-0235-6

• NUCLEAR ENERGY SCIENCE AND ENGINEERING • Previous Articles Next Articles

Theoretical study of the interaction between hydrogen and 4d alloying atom in nickel

Wen-Guan Liu, Yuan Qian, Dong-Xun Zhang, Xing-Bo Han, Xin-Xin Chu, You-Shi Zeng, Guang-Liang Bao, Guang-Hua Wang, Sheng-Wei Wu, Wei Liu

Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China

Supported by:
Supported by the ‘‘Strategic Priority Research Program’’ of the Chinese Academy of Sciences (No. XDA02020200), and the National Natural Science Foundation of China (No. 51601212).

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Wen-Guan Liu, Yuan Qian, Dong-Xun Zhang, Xing-Bo Han, Xin-Xin Chu, You-Shi Zeng, Guang-Liang Bao, Guang-Hua Wang, Sheng-Wei Wu, Wei Liu. Theoretical study of the interaction between hydrogen and 4d alloying atom in nickel.Nuclear Science and Techniques, 2017, 28(6): 82 doi: 10.1007/s41365-017-0235-6

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Abstract

Abstract:

In order to investigate the tritium behaviors in Hastelloy N alloy in molten salt reactor, first-principles calculations are used to study the interaction between
hydrogen and 4d transition metal alloying atom in nickelbased alloy. The interaction energies between 4d elements and H are calculated. Atomic size effects and electron distribution effects are analyzed. The hydrogen–4d interactions are compared with the hydrogen–3d interactions calculated in our previous work.

Key words: Hydrogen, Tritium, Transition metal, Nickel, First-principles calculation

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Theoretical study of the interaction between hydrogen and 4d alloying atom in nickel

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