| Electronic structures of nickel metal with hydrogen impurity |
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| 引用本文： | 冯艳全,王崇愚,陈能宽. Electronic structures of nickel metal with hydrogen impurity[J]. 中国科学E辑(英文版), 2001, 44(2): 200-206. DOI: 10.1007/BF03014631 |
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| 作者姓名： | 冯艳全 王崇愚 陈能宽 |
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| 作者单位： | FENG Yanquan，WANG Chongyu& CHEN NengkuanCentral Iron and Steel Research Institute，Beijing 100081，China;Institute of Applied Physics and Computational Mathematics，Beijing 100088，China |
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| 摘 要： | By using a first-principles numerical method, the electronic structures of face-centered cubic Ni doped with H, H+ and H- are investigated. In two adopted cluster models, H occupies the centers of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H+ and Ni-H- bonds are only slightly different due to electron flowing. The residual (doping H-) or insufficient (doping H+) electrons are basically absorbed or supplied by the further matrix atoms. The additions induce a strong reduction of the interactions between their first neighbor atoms, but a weaker alteration of those between their first and second neighbors, which is the expression of hydrogen local effect and can be regarded as an explanation of hydrogen embrittlement.
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Electronic structures of nickel metal with hydrogen impurity |
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| Feng Yanquan, Wang Chongyu and Chen Nengkuan. Electronic structures of nickel metal with hydrogen impurity[J]. Science in China(Technological Sciences), 2001, 44(2): 200-206. DOI: 10.1007/BF03014631 |
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| Authors: | Feng Yanquan Wang Chongyu Chen Nengkuan |
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| Affiliation: | 1. Central Iron and Steel Research Institute, Beijing 100081, China
2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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| Abstract: | By using a first-principles numerical method, the electronic structures of face-centered cubic Ni doped with H, H+ and H- are investigated. In two adopted cluster models, H occupies the centers of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H+ and Ni-H- bonds are only slightly different due to electron flowing. The residual (doping H-) or insufficient (doping H+) electrons are basically absorbed or supplied by the further matrix atoms. The additions induce a strong reduction of the interactions between their first neighbor atoms, but a weaker alteration of those between their first and second neighbors, which is the expression of hydrogen local effect and can be regarded as an explanation of hydrogen embrittlement. |
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| Keywords: | first principles nickel hydrogen interstitial cohesive energy. |
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