Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics

Roy, Ankit; Sassi, Michel; Pitike, Krishna Chaitanya; Lanza, Mark S.; Casella, Andrew M.; Senor, David J.; Matthews, Christopher; Andersson, David Anders; Devanathan, Ram

doi:10.1016/j.jnucmat.2024.154970

Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics

Journal Article · Thu Feb 15 23:00:00 EST 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.154970· OSTI ID:2406926

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Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Tritium (T) and He diffusion in LiAlO₂ and LiAl₅O₈ phases influences the performance of tritium producing burnable absorber rods (TPBARs) by affecting the gas release, swelling and thermal conductivity of Li-bearing ceramic pellets. Frenkel pair defects and clusters created by irradiation can attract T and He interstitials and form clusters of the type He_{i_x}Li, He_{i_x}Al, He_{i_x}O, T_{i_x}Li, T_{i_x}Al, and T_{i_x}O, 1 ≤ x ≤ 4 in a Li, Al or O vacancy site (notation denotes x He or T atoms in a 1 Li, 1 Al or 1 O vacant site). The concentration and mobility of each of these clusters collectively contribute to the diffusion of the He and T gases in LiAlO₂ and LiAl₅O₈. Here, in this work, free energy cluster dynamics simulations implemented in the Centipede code, are used to obtain the concentration and diffusivities of these clusters which are then used to calculate the total diffusivity of T and He gases in LiAlO₂ and LiAl₅O₈. The results show that diffusivity of T is at least one order of magnitude higher in LiAlO₂ as compared to that in LiAl₅O₈ whereas He diffusion is 2–13 orders of magnitude higher in LiAlO₂ as compared to that in LiAl₅O₈. There is a higher concentration of highly diffusive species (T interstitials and T_i₀₃Li for the case of tritium and He_i₀₁Li, He_i₀₂Li, and He_i₀₃Li for the case of He) in LiAlO₂ than in LiAl₅O₈ which increase the total diffusion of T and He in LiAlO₂.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2406926

Report Number(s):: PNNL-SA--192566

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: _ Vol. 592; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
Cluster dynamics
DFT
Defect clusters
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LiAlO2
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Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics

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