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The incorporation of xenon at point defects and bubbles in uranium mononitride

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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The incorporation of xenon at point defects and bubbles in uranium mononitride. / Li, J.J.; Zagni, N.; Neilson, W.D. et al.
In: Journal of Nuclear Materials, Vol. 586, 154656, 01.12.2023.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Li, JJ, Zagni, N, Neilson, WD, Gray, RL & Murphy, ST 2023, 'The incorporation of xenon at point defects and bubbles in uranium mononitride', Journal of Nuclear Materials, vol. 586, 154656. https://doi.org/10.1016/j.jnucmat.2023.154656

APA

Li, J. J., Zagni, N., Neilson, W. D., Gray, R. L., & Murphy, S. T. (2023). The incorporation of xenon at point defects and bubbles in uranium mononitride. Journal of Nuclear Materials, 586, Article 154656. https://doi.org/10.1016/j.jnucmat.2023.154656

Vancouver

Li JJ, Zagni N, Neilson WD, Gray RL, Murphy ST. The incorporation of xenon at point defects and bubbles in uranium mononitride. Journal of Nuclear Materials. 2023 Dec 1;586:154656. Epub 2023 Aug 8. doi: 10.1016/j.jnucmat.2023.154656

Author

Li, J.J. ; Zagni, N. ; Neilson, W.D. et al. / The incorporation of xenon at point defects and bubbles in uranium mononitride. In: Journal of Nuclear Materials. 2023 ; Vol. 586.

Bibtex

@article{9ee29b15c95d4268b253b78f2e4e7fe5,
title = "The incorporation of xenon at point defects and bubbles in uranium mononitride",
abstract = "Uranium mononitride (UN) has been proposed as an accident tolerant fuel for nuclear fission reactors and offers enhanced performance during accident scenarios relative to the current fuel, uranium dioxide. However, its performance in reactor is significantly less well understood than for the oxide. Therefore, this work explores incorporation of Xe into UN using density functional theory to understand the early stages of fission gas evolution. These results are used to derive a new potential for Xe in UN, which is then employed to simulate the growth of xenon bubbles in spherical voids of various sizes at 300 K and 1200 K. At sufficiently high gas densities, the xenon was found to mainly crystallise in an fcc arrangement. Loop punching was observed at 10.2 GPa and above for larger bubbles of 4.8 nm radius, significantly so for higher temperatures. This work suggests that no Xe undergoes thermal resolution at temperatures up to 1200 K and that the UN lattice prefers to undergo deformation instead.",
keywords = "Density functional theory, Molecular dynamics, Loop punching, Uranium mononitride, Xenon bubbles",
author = "J.J. Li and N. Zagni and W.D. Neilson and R.L. Gray and S.T. Murphy",
year = "2023",
month = dec,
day = "1",
doi = "10.1016/j.jnucmat.2023.154656",
language = "English",
volume = "586",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier Science B.V.",

}

RIS

TY - JOUR

T1 - The incorporation of xenon at point defects and bubbles in uranium mononitride

AU - Li, J.J.

AU - Zagni, N.

AU - Neilson, W.D.

AU - Gray, R.L.

AU - Murphy, S.T.

PY - 2023/12/1

Y1 - 2023/12/1

N2 - Uranium mononitride (UN) has been proposed as an accident tolerant fuel for nuclear fission reactors and offers enhanced performance during accident scenarios relative to the current fuel, uranium dioxide. However, its performance in reactor is significantly less well understood than for the oxide. Therefore, this work explores incorporation of Xe into UN using density functional theory to understand the early stages of fission gas evolution. These results are used to derive a new potential for Xe in UN, which is then employed to simulate the growth of xenon bubbles in spherical voids of various sizes at 300 K and 1200 K. At sufficiently high gas densities, the xenon was found to mainly crystallise in an fcc arrangement. Loop punching was observed at 10.2 GPa and above for larger bubbles of 4.8 nm radius, significantly so for higher temperatures. This work suggests that no Xe undergoes thermal resolution at temperatures up to 1200 K and that the UN lattice prefers to undergo deformation instead.

AB - Uranium mononitride (UN) has been proposed as an accident tolerant fuel for nuclear fission reactors and offers enhanced performance during accident scenarios relative to the current fuel, uranium dioxide. However, its performance in reactor is significantly less well understood than for the oxide. Therefore, this work explores incorporation of Xe into UN using density functional theory to understand the early stages of fission gas evolution. These results are used to derive a new potential for Xe in UN, which is then employed to simulate the growth of xenon bubbles in spherical voids of various sizes at 300 K and 1200 K. At sufficiently high gas densities, the xenon was found to mainly crystallise in an fcc arrangement. Loop punching was observed at 10.2 GPa and above for larger bubbles of 4.8 nm radius, significantly so for higher temperatures. This work suggests that no Xe undergoes thermal resolution at temperatures up to 1200 K and that the UN lattice prefers to undergo deformation instead.

KW - Density functional theory

KW - Molecular dynamics

KW - Loop punching

KW - Uranium mononitride

KW - Xenon bubbles

U2 - 10.1016/j.jnucmat.2023.154656

DO - 10.1016/j.jnucmat.2023.154656

M3 - Journal article

VL - 586

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

M1 - 154656

ER -