Pu material can generate surface corrosion and self-radiation effect during storage, leading to the creation and recoil of uranium and helium ions, which produce defects through displacement cascades, these self-irradiation defects tend to change plutonium properties. To study these aging behavior, calculations at the spin unrestricted generalized gradient approximation (GGA) level of density functional theory (DFT) have been performed using the DMol3 programs. Relativistic effects, such as mass-velocity, Darwin term, are considered in this code. Some conclusions are draw as follows: 1) Band structure of the (100) surface of γ-Pu is very narrow around the Fermi level, showing that the eigenstate of this level is mainly composed of local atomic orbital, the local property of electrons in this band is very strong, while the band around the Fermi level is mainly constituted by 5f narrow band; 2) DOS of the (100) surface of γ-Pu are mainly composed of the density of states in −48–41eV, −23–16eV, −3–2eV; 3) Contribution of s shell to the total DOS is mainly distributed in the first interval, and p shell is mainly in the second interval, while d and f shells are mainly in the third interval.
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18th International Conference on Nuclear Engineering
May 17–21, 2010
Xi’an, China
Conference Sponsors:
- Nuclear Engineering Division
ISBN:
978-0-7918-4931-6
PROCEEDINGS PAPER
Density Functional Calculation of Property of the (1 0 0) Surface of γ-Pu
Rusong Li,
Rusong Li
Xi’an Research Inst. of Hi-Tech, Xi’an, China
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Bin He,
Bin He
Xi’an Research Inst. of Hi-Tech, Xi’an, China
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Quanhu Zhang,
Quanhu Zhang
Xi’an Research Inst. of Hi-Tech, Xi’an, China
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Qianwei Du
Qianwei Du
Xi’an Research Inst. of Hi-Tech, Xi’an, China
Search for other works by this author on:
Rusong Li
Xi’an Research Inst. of Hi-Tech, Xi’an, China
Bin He
Xi’an Research Inst. of Hi-Tech, Xi’an, China
Quanhu Zhang
Xi’an Research Inst. of Hi-Tech, Xi’an, China
Qianwei Du
Xi’an Research Inst. of Hi-Tech, Xi’an, China
Paper No:
ICONE18-29071, pp. 17-21; 5 pages
Published Online:
April 8, 2011
Citation
Li, R, He, B, Zhang, Q, & Du, Q. "Density Functional Calculation of Property of the (1 0 0) Surface of γ-Pu." Proceedings of the 18th International Conference on Nuclear Engineering. 18th International Conference on Nuclear Engineering: Volume 3. Xi’an, China. May 17–21, 2010. pp. 17-21. ASME. https://doi.org/10.1115/ICONE18-29071
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