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Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2

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

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Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2. / Murphy, S. T.; Chartier, A.; Van Brutzel, L. et al.
In: Physical review B, Vol. 85, No. 14, 144102, 05.04.2012.

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

Harvard

Murphy, ST, Chartier, A, Van Brutzel, L & Crocombette, J-P 2012, 'Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2', Physical review B, vol. 85, no. 14, 144102. https://doi.org/10.1103/PhysRevB.85.144102

APA

Murphy, S. T., Chartier, A., Van Brutzel, L., & Crocombette, J-P. (2012). Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2. Physical review B, 85(14), Article 144102. https://doi.org/10.1103/PhysRevB.85.144102

Vancouver

Murphy ST, Chartier A, Van Brutzel L, Crocombette J-P. Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2. Physical review B. 2012 Apr 5;85(14):144102. doi: 10.1103/PhysRevB.85.144102

Author

Murphy, S. T. ; Chartier, A. ; Van Brutzel, L. et al. / Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2. In: Physical review B. 2012 ; Vol. 85, No. 14.

Bibtex

@article{16fb212a92894bfbbbc8d9112daffc12,
title = "Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2",
abstract = "Intra- and intergranular fission gas bubbles in nuclear fuels are known to have a deleterious effect on fuel performance, particularly at high levels of burnup. The mechanisms by which randomly distributed fission gas atoms agglomerate to form larger fission bubbles are not well understood. Therefore, this paper aims to examine the thermodynamics of bubble nucleation from isolated point defects to nanovoids and ultimately to bubbles of approximate to 2.0 nm using molecular-dynamics simulations employing empirical pair potentials. A thermodynamic driving force for bubble nucleation from point defects is highlighted by the substantial reduction in the free energy of Xe atoms contained within larger bubbles relative to accommodation at point defects. The simulations also illustrate the processes that the lattice surrounding a fission gas bubble undergoes in order to prevent thermal resolution, clearly indicating the thermodynamic imperative to ensure the Xe remains in the bubble.",
keywords = "MOLECULAR-DYNAMICS SIMULATION, IRRADIATED URANIUM DIOXIDE, FISSION-GAS BUBBLES, DISPLACEMENT CASCADES, THERMAL-PROPERTIES, NUCLEAR-FUEL, RE-SOLUTION, DIFFUSION, XENON, POTENTIALS",
author = "Murphy, {S. T.} and A. Chartier and {Van Brutzel}, L. and J-P Crocombette",
year = "2012",
month = apr,
day = "5",
doi = "10.1103/PhysRevB.85.144102",
language = "English",
volume = "85",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "14",

}

RIS

TY - JOUR

T1 - Free energy of Xe incorporation at point defects and in nanovoids and bubbles in UO2

AU - Murphy, S. T.

AU - Chartier, A.

AU - Van Brutzel, L.

AU - Crocombette, J-P

PY - 2012/4/5

Y1 - 2012/4/5

N2 - Intra- and intergranular fission gas bubbles in nuclear fuels are known to have a deleterious effect on fuel performance, particularly at high levels of burnup. The mechanisms by which randomly distributed fission gas atoms agglomerate to form larger fission bubbles are not well understood. Therefore, this paper aims to examine the thermodynamics of bubble nucleation from isolated point defects to nanovoids and ultimately to bubbles of approximate to 2.0 nm using molecular-dynamics simulations employing empirical pair potentials. A thermodynamic driving force for bubble nucleation from point defects is highlighted by the substantial reduction in the free energy of Xe atoms contained within larger bubbles relative to accommodation at point defects. The simulations also illustrate the processes that the lattice surrounding a fission gas bubble undergoes in order to prevent thermal resolution, clearly indicating the thermodynamic imperative to ensure the Xe remains in the bubble.

AB - Intra- and intergranular fission gas bubbles in nuclear fuels are known to have a deleterious effect on fuel performance, particularly at high levels of burnup. The mechanisms by which randomly distributed fission gas atoms agglomerate to form larger fission bubbles are not well understood. Therefore, this paper aims to examine the thermodynamics of bubble nucleation from isolated point defects to nanovoids and ultimately to bubbles of approximate to 2.0 nm using molecular-dynamics simulations employing empirical pair potentials. A thermodynamic driving force for bubble nucleation from point defects is highlighted by the substantial reduction in the free energy of Xe atoms contained within larger bubbles relative to accommodation at point defects. The simulations also illustrate the processes that the lattice surrounding a fission gas bubble undergoes in order to prevent thermal resolution, clearly indicating the thermodynamic imperative to ensure the Xe remains in the bubble.

KW - MOLECULAR-DYNAMICS SIMULATION

KW - IRRADIATED URANIUM DIOXIDE

KW - FISSION-GAS BUBBLES

KW - DISPLACEMENT CASCADES

KW - THERMAL-PROPERTIES

KW - NUCLEAR-FUEL

KW - RE-SOLUTION

KW - DIFFUSION

KW - XENON

KW - POTENTIALS

U2 - 10.1103/PhysRevB.85.144102

DO - 10.1103/PhysRevB.85.144102

M3 - Journal article

VL - 85

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 14

M1 - 144102

ER -