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Theoretical study of the interaction between hydrogen and 4d alloying atom in nickel |
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| Authors: | 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 |
| Affiliation: | Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China |
| 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. |
| Keywords: | Hydrogen Tritium Transition metal Nickel First-principles calculation |
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