Electronic structures of nickel metal with hydrogen impurity

来源 :Science in China(Series E:Technological Sciences) | 被引量 : 0次 | 上传用户:dingdang_2
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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. 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 residual (doping H-) or insufficient (doping H +) electrons are substantially absorbed or supplied by the further matrix. 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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