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Citation: WEI Hong-Yuan, LUO Shun-Zhong, LIU Guo-Ping, XIONG Xiao-Ling, SONG Hong-Tao. Hydrogen Diffusion Behavior in Perfect δ-Pu Metal[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 1964-1968. doi: 10.3866/PKU.WHXB20081105 shu

Hydrogen Diffusion Behavior in Perfect δ-Pu Metal

1.
Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China

Received Date: 9 July 2008
Available Online: 8 October 2008

The diffusion behavior of hydrogen atomin perfect δ-Pu metal was studied with density functional theory (DFT) and periodical model. The stablest site for hydrogen is the octahedral interstitial site. A single hydrogen atom has the minimum embedding energy about -3.12 and -2.22 eV in the octahedral interstitial site of fcc δ-Pu at non-spin polarization and spin-polarization levels, respectively. The embedding energy in tetrahedral interstitial site is little larger than that in tetrahedral interstitial site. Hydrogen atom in δ-Pu crystal most preferably diffuses along the path linked with different interstitials. The diffusion barrier along the path from octahedral interstitial site to tetrahedral interstitial site is 1.06 eV. The diffusion barrier along the reverse path is 0.38 eV. In addition, the diffusion barrier along the path from tetrahedral interstitial site to tetrahedral interstitial site is 1.83 eV, and the path from octahedral interstitial site to octahedral interstitial site corresponds to the highest diffusion barrier.
- H atom; δ-Pu metal; Diffusion behavior; DFT; Periodical model
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