Electronic structures of nickel metal with hydrogen impurity

摘要

By using a first-principles numerical method, the electronic structures of face-centered cu- bin Ni doped with H,H and H are investigated. In two adopted cluster models, H occupies the cen- ters of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H ad Ni-H bonds are only slightly different due to electron flowing. The Residual (doping H) of 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.