中国科学E辑(英文版)
中國科學E輯(英文版)
중국과학E집(영문판)
SCIENCE IN CHINA(SCIENTIA SINICA)
2001年
2期
200-206
,共7页
first principles%nickel%hydrogen%interstitial%cohesive energy
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.
