Anomalous behavior in thermal properties of lithium metazirconate (Li2ZrO3)

Takahashi, Yoshihiro; Ohsato, Tetsuo; Terai, Takayuki

doi:10.1016/0920-3796(91)90031-k

Cited by 8 publications

(1 citation statement)

References 3 publications

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“…Li 2 ZrO 3 is also a solid electrolyte lithium-cation conductor. − Similar to other lithium salts, such as Li 4 SiO 4 , Li 2 TiO 3 , LiMO 2 (M = Fe, Co, Ni, Cu), etc ., it is widely used in high-energy lithium secondary batteries because they are both ionic conductors and of the ternary oxides that are thermodynamically stable against Li. − In lithium-ion batteries, Li 2 ZrO 3 is a material of particular interest for anode application due to its excellent cycle performance and thermal stability, therefore it can also be used as a protective coating materials . During past several years, Li 2 ZrO 3 moieties were extensively explored as an effective reversible solid sorbent of CO 2 to fight global climate change. − Adsorption of CO 2 molecules on the surface of Li 2 ZrO 3, that forms a carbonate compound Li 2 CO 3 , takes place in step of Li + ions migration from bulk to the surface and reaction with CO 2 .…”

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confidence: 99%

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

Paudel

Duan

2018

J. Phys. Chem. C

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The ceramic material Li2ZrO3 has superior thermo-physical and thermo-chemical properties and is highly compatible with other blanket materials used in nuclear reactors. Like LiAlO2, it could be used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium(3H) upon thermal neutron irradiation of lithium isotope (6Li). The radiation damaged pellet crystal contains vacancies, defects of its constituent elements, and several other trapping sites which hinder the 3H diffusion process and releasing behavior. In this study, we investigate the diffusion mechanisms of 3H and O3H species in Li2ZrO3 ceramic pellet in order to understand the effects on diffusion barriers and diffusion coefficients due to the presence of interstitial and substitutional Li defects, hydroxide (O–3H) vacancy defect, and of the interactions of 3H with O-vacancies in the radiation damaged Li2ZrO3 crystal. We consider several possible diffusion pathways of interstitial and substitutional 3H and its species in a defective supercell and calculate the activation energy barrier profiles. We find that the smallest activation energy barrier is 0.3 eV and corresponding diffusion coefficient at 600 K is 1.93 × 10–9 m2/s for 3H substitutional diffusion. The smallest 3H interstitial diffusion barrier and diffusion coefficient are found to be 0.34 eV and 3.25 × 10–9 m2/s. By examining several channels for diffusion, our results show the most likely diffusion mechanism of 3H migration is occurring along the c-direction by exchange of 3H within and between different Li sites. Our calculated results reveal that the smallest energy barrier for O3H diffusion is 0.75 eV which is when O3H is diffusing to the O–Li vacancy pair and the corresponding diffusion coefficient is 6.31 × 10–13 m2/s. In terms of 3H diffusion, the obtained results indicate that the performance of Li2ZrO3 could be better than γ-LiAlO2, a widely used ceramic material in TPBAR for producing 3H.

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