Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation

Paudel, Hari P.; Lee, Yueh-Lin; Senor, David J.; Duan, Yuhua

doi:10.1021/acs.jpcc.8b01108

Title: Tritium Diffusion Pathways in γ-LiAlO ₂ Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation

Abstract

With superior thermophysical and thermochemical properties, γ-LiAlO₂ has high compatibility with other blanket materials and is used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium by thermal neutron irradiation of ⁶Li. In radiation damaged γ-LiAlO₂, different types of vacancies, defects of its constituent elements, and other trapping sites hinder the diffusion process of tritium. In this study, the first-principles density functional theory approach is used to study the diffusion mechanisms of tritium defect and its species, such as interstitial and substitutional tritium defects, oxygen–tritium vacancy defects, and interaction of tritium with oxygen vacancies in defective and nondefective γ-LiAlO₂. The obtained results provide an understanding of how such defects hamper the diffusivity and solubility of tritium. By calculating several different diffusion pathways, our results show that the smallest activation energy barrier is 0.63 eV for substitutional tritium diffusion with a diffusion coefficient of 3.25 × 10^–12 m²/s. The smallest oxygen–tritium diffusion barrier is found to be 2.17 eV, which is around 3.5 times higher than the tritium diffusion barrier alone.

Authors:

Paudel, Hari P. ^[1]; Lee, Yueh-Lin ^[1]; Senor, David J. ^[2];

^[1]

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

Publication Date:: 2018-04-18

Research Org.:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1461484

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 122; Journal Issue: 18; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Paudel, Hari P., Lee, Yueh-Lin, Senor, David J., and Duan, Yuhua. Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.jpcc.8b01108.

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                    Paudel, Hari P., Lee, Yueh-Lin, Senor, David J., & Duan, Yuhua. Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation.  United States.  https://doi.org/10.1021/acs.jpcc.8b01108

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                    Paudel, Hari P., Lee, Yueh-Lin, Senor, David J., and Duan, Yuhua. Wed .  
"Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation".  United States.  https://doi.org/10.1021/acs.jpcc.8b01108.  https://www.osti.gov/servlets/purl/1461484.

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@article{osti_1461484,

  title        = {Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation},

  author       = {Paudel, Hari P. and Lee, Yueh-Lin and Senor, David J. and Duan, Yuhua},

  abstractNote = {With superior thermophysical and thermochemical properties, γ-LiAlO2 has high compatibility with other blanket materials and is used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium by thermal neutron irradiation of 6Li. In radiation damaged γ-LiAlO2, different types of vacancies, defects of its constituent elements, and other trapping sites hinder the diffusion process of tritium. In this study, the first-principles density functional theory approach is used to study the diffusion mechanisms of tritium defect and its species, such as interstitial and substitutional tritium defects, oxygen–tritium vacancy defects, and interaction of tritium with oxygen vacancies in defective and nondefective γ-LiAlO2. The obtained results provide an understanding of how such defects hamper the diffusivity and solubility of tritium. By calculating several different diffusion pathways, our results show that the smallest activation energy barrier is 0.63 eV for substitutional tritium diffusion with a diffusion coefficient of 3.25 × 10–12 m2/s. The smallest oxygen–tritium diffusion barrier is found to be 2.17 eV, which is around 3.5 times higher than the tritium diffusion barrier alone.},

  doi          = {10.1021/acs.jpcc.8b01108},

  journal      = {Journal of Physical Chemistry. C},

  number       = 18,

  volume       = 122,

  place        = {United States},

  year         = {2018},

  month        = {4}

}

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Title: Tritium Diffusion Pathways in γ-LiAlO 2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation

Abstract

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