Fundamental Studies of Tritium Solubility and Diffusivity in LiAlO₂ and Lithium Zirconates Pellets Used in TPBAR

Technical Report · Fri Sep 29 04:00:00 EDT 2017

DOI:https://doi.org/10.2172/1463897· OSTI ID:1463897

Paudel, Hari P. ^[1]; Lee, Yueh-Lin ^[1]; Holber, Jamie ^[1]; Sorescu, Dan C. ^[1]; Duan, Yuhua ^[1]

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1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Using atomistic level calculations, in this study, we propose to investigate the solubility and diffusivity properties of hydrogen isotopes in the blanket candidate materials (e.g. Li₂O, LiAlO₂, Li₂ZrO₃, Li₆Zr₂O₇, Li₈ZrO₆, Li₄SiO₄, etc.) for TPBARs to enable tritium production in PWRs and to improve the performances of these components. With the knowledge of $$3\atop{1}$$T transport, the potential impact of the candidate performance mechanisms of the pellet materials can be evaluated computationally. Using results from our previously performed research on the electronic and thermodynamic properties of these ceramic materials, we will study the $$3\atop{1}$$T diffusivity and solubility in the abovementioned lithium ceramic materials. Lithium zirconates are stable at very high temperatures and have high densities and ion conductivities. These materials can also be used as pellets which may result in a better overall performance in TPBAR. Lithium zirconates contain lithium-rich phases, such as Li₆Zr₂O₇, Li₈ZrO₆, which may result in a high ⁶Li density to minimize the ⁶Li enrichment. The focus of current research is to identify the mechanisms associated with atomic $$3\atop{1}$$T formation, diffusion, transport, deposition, and the kinetics at high temperature. For these purposes, we will employ first-principles density functional theory (DFT) and molecular dynamics (MD) simulations to perform our investigations.

• Research Organization: National Energy Technology Laboratory - In-house Research
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• OSTI ID: 1463897
• Report Number(s): NETL-PUB--21464
• Country of Publication: United States
• Language: English

Related Subjects

07 ISOTOPE AND RADIATION SOURCES
08 HYDROGEN
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
54 ENVIRONMENTAL SCIENCES
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Tritium diffusion
tritium-producing burnable absorber rods(TPBAR)
Li-6 enhanced LiAlO2
Li2ZrO3
thermal conductivity
diffusion pathways
density functional theory
lattice phonon dynamics