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

γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. 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...

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Bibliographic Details
Published in:Journal of nuclear materials 2020-11, Vol.540, p.152394, Article 152394
Main Authors: Jia, Ting, Senor, David J., Duan, Yuhua
Format: Article
Language:English
Subjects:
Density functional theory
Desorption
Diffusion
Diffusion and desorption
Diffusion barriers
Diffusion layers
First principles
Investigations
NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Nuclear reactors
Species
Species diffusion
Surface layers
Tritium
Tritium species
γ-LiAlO2 surface
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Summary:γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. 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 
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2020.152394