Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation

Jia, Ting; Senor, David J.; Duan, Yuhua

doi:10.1016/j.jnucmat.2020.152394

Title: Tritium species diffusion on and desorption from γ-LiAlO₂ (100) surface: A first-principles investigation

Journal Article · Wed Jul 15 00:00:00 EDT 2020 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2020.152394· OSTI ID:1642455

Jia, Ting ^[1]; Senor, David J. ^[2]; Duan, Yuhua ^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

γ-LiAlO₂ enriched in the ⁶Li isotope is a good candidate for tritium (T, ³H) production in nuclear reactor. In this work, to better understand its ³H production performance, first-principles calculations are performed to study the ³H-related species diffusion on and desorption from the γ-LiAlO₂ (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO₂ (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO₂, the order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion. Space is the prime factor for OT diffusion, while diffusion-mediating atom instead of space becomes the key factor for T diffusion. For the desorption process, we investigate the ³H-related species (T, OT, T₂, and T₂O) desorption from the γ-LiAlO₂ (100) surface. The desorption energies we obtained are so high that the desorption behavior of all the ³H-related species is nearly prohibited. We expect the possible T₂ or T₂O release from the large accumulation of ³H atoms on the surface.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

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

OSTI ID:: 1642455

Alternate ID(s):: OSTI ID: 1809425

Report Number(s):: NETL-22582; TRN: US2201905

Journal Information:: Journal of Nuclear Materials, Vol. 540; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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