Effect of the electron decay of metallic fission products on the chemical and phase compositions of an uranium-plutonium fuel irradiated by fast neutrons

Бондаренко, Г. Г.; Bulatov, G. S.; Gedgovd, K. N.; Lyubimov, D. Yu.; Yakushkin, M. M.

doi:10.1134/s0036029511110036

Cited by 6 publications

(4 citation statements)

References 8 publications

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“…This result indicates that zirconium nitride ZrN is soluble, whereas the zirconium metallic phase is insoluble in the UN matrix. The solution behaviors of Ba and Zr nitrides are consistent with the results of Norton et al They reported that a solid solution that is based on the nitrides of uranium, plutonium, zirconium and the condensed phase Ba 3 N 2 form in uranium–plutonium nitride fuel irradiated by fast neutrons with the burn-up fraction ranging from 4.5% to 14% at a temperature of 900 K. Here, we further predict that the metallic Ba and Zr are insoluble in UN. All the above results need to be verified by future experimental studies.…”

Section: Resultssupporting

confidence: 90%

“…To justify the validity of the Hubbrad parameter U of 2 eV for UN, we have also provided the total electronic DOS together with the projected DOS of perfect UN, as shown in Figure , which is well consistent with previous results. , At the Fermi level, the strong overlap of the U f orbitals mainly contributes to the metallic property of the UN phase. The number of U 5f electrons located at the Fermi level is about 2.4, which agrees well with the experimental value of 2.2 ± 0.5 . Lu et al have also confirmed in detail that U of 2 eV is the optimal value for the Hubbard parameter to describe UN.…”

Section: Methodssupporting

confidence: 85%

“…The number of U 5f electrons located at the Fermi level is about 2.4, which agrees well with the experimental value of 2.2 ± 0.5. 40 Lu et al 39 have also confirmed in detail that U of 2 eV is the optimal value for the Hubbard parameter to describe UN.…”

Section: Methodsmentioning

confidence: 89%

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First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels

et al. 2014

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Barium and zirconium solution behaviors in antiferromagnetic uranium mononitride (UN) have been studied based on first-principles density functional theory. By calculating the incorporation and solution energies in UN, it is found that the most favorable solution sites are U vacancies for both Ba and Zr, and Zr is more soluble than Ba. The volume of the Ba-doped system keeps expanding with increasing Ba doping concentration, whereas that of the Zr-doped system changes from swelling to contraction with increasing Zr doping concentration. This phenomenon may result from the difference of these two elements in atom radius and coordination mechanism. Furthermore, the solution energies of metallic and nitride phases of Ba and Zr indicate that both phases of Ba are insoluble in the UN matrix, whereas the metallic phase of Zr is insoluble, and its nitride ZrN is soluble in the UN matrix.

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Section: Resultssupporting

confidence: 90%

Section: Methodssupporting

confidence: 85%

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First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels

et al. 2014

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“…在低温条件下, UN 材料具有反铁磁性(对应的 Néel 温度为 53 K) [7] . Zhang 等 [21] U 5f 电子在费米能级内的占据数约为 2.4, 与实验数据十分吻合(2.2±0.5) [22] . 在能量区间−5.5~−2.5 内 ,…”

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Recent progress of actinide nitride fuel properties through first-principles simulation

Zhang¹,

Zhou²,

Lan³

et al. 2017

Sci. Sin.-Chim

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Actinide nitride, as a potential nuclear fuel in future advanced nuclear energy system, has attracted much attention recently. Due to the chemical and radioactive toxicities of actinides, related experimental work are sometimes challenging. So it is of important significance to theoretically simulate and predict the structure and property evolution of actinide nitride fuels under various extreme conditions. Based on a large number of literature reports, with emphasis on our theoretical simulation results about actinide nitrides, here we selectively review the recent research progress on actinide nitrides by first-principles simulations, including the advancement of theoretical simulation methods, the ground state electronic properties, phase transition and the formation and diffusion behaviors of structural defects, so as to provide theoretical insights into further experimental endeavors on nitride nuclear fuels. In addition, this review also summarizes the key scientific issues which need to be solved or addressed in the study of actinide nitride.

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Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides

Zhang

Zhou

Lan

et al. 2017

Journal of Applied Physics

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Actinide mononitrides as a promising advanced nuclear fuel have recently earned much attention. We herein studied the electronic and mechanical properties of the ternary actinide mixed mononitrides A0.5B0.5 N (A, B = U, Np, and Pu) using the density functional theory +U method. It is found that in the studied ternary mixed mononitrides, the 5f electronic states of all actinide atoms maintain the local electronic character and do not overlap with each other. Compared with their corresponding binary mononitrides, the U-N bond becomes more ionic, where the Np-N and Pu-N bonds become more covalent in ternary actinide mixed mononitrides. The mechanical properties (such as bulk and shear moduli, Young's modulus, and Poisson's ratio) of three ternary actinide (U-Pu) mononitrides are found to be similar to that of their corresponding binary actinide mononitrides and thus are expected not to misbehave with actinide mononitrides in respect of mechanics. In addition, all the three ternary actinide mononitrides have no imaginary frequencies in their vibration curves and correspondingly satisfy the stability criteria for elastic constants of tetragonal structures.

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Effect of the electron decay of metallic fission products on the chemical and phase compositions of an uranium-plutonium fuel irradiated by fast neutrons

Cited by 6 publications

References 8 publications

First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels

First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels

Recent progress of actinide nitride fuel properties through first-principles simulation

Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides

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