Release kinetics of tritium generated in lithium-enriched Li2+xTiO3 by thermal neutron irradiation

Kobayashi, Makoto; Kawasaki, K.; Fujishima, Tetsuo; Miyahara, Yuto; Oya, Yasuhisa; Okuno, Kenji

doi:10.1016/j.fusengdes.2011.12.020

Cited by 33 publications

(10 citation statements)

References 16 publications

(23 reference statements)

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“…As stated in Sec. I, the tritium diffusion barriers estimated from experiments have a considerable uncertainty in the range of 0.4 to 1.6 eV [11][12][13][14][15][16][17], which is reasonably consistent with our above DFT values, considering the various Li 2 TiO 3 samples with different grain sizes, grain densities, grain orientations, defects, etc. in these experiments versus the perfect single Li 2 TiO 3 crystal in this work.…”

Section: Long-range Global Anisotropic Diffusion Barrierssupporting

confidence: 87%

“…The detrapping process from irradiation defects is also found to play a part in the diffusion mechanism, and the activation energy for detrapping is notably higher [11]. From a series of studies of tritium release in Li 2 TiO 3 , the activation energy of tritium diffusion is estimated to be in the range of 0.4 to 1.6 eV with a considerable uncertainty under different temperatures and in various Li 2 TiO 3 samples [11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations

Shi

Han

et al. 2018

Phys. Rev. Applied

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Tritium diffusion in the nuclear fusion reactor breeder material Li 2 TiO 3 is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li 2 TiO 3 was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li 2 TiO 3 crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li 6 atomic single layer of Li 2 TiO 3 and the corresponding DFT diffusion barrier is 0.334 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li 2 Ti 4 atomic layer is 1.006 eV.

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Section: Long-range Global Anisotropic Diffusion Barrierssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations

Shi

Han

et al. 2018

Phys. Rev. Applied

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“…According to molecular dynamics simulation, the activation energy of tritium jumping from on lithium vacancy to another vacancy was estimated to be 0.5-1.0 eV [11]. And some other work also obtained similar results [9,12]. In this work, the activation energy was considered as deuterium jumping from vacancy.…”

Section: Release Behavior Of Hydrogen Isotopesmentioning

confidence: 81%

Release behavior of hydrogen isotopes in deuterium-irradiated Li2TiO3

Wang

Feng

et al. 2016

Fusion Engineering and Design

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“…Several experiments have been applied to estimate the activation energies of the tritium diffusion in the neutron-irradiated solid breeding materials, including thermal desorption spectroscopy (TDS), isothermal heating, and so on [31,32,33,34,35,36,37,38]; the activation energies predicted by related experiments normally range from 0.59 to 1.55 eV [31,32,33,34]. Thus we conclude that the scope of our calculated minimum energy barrier is consistent with the experiments.…”

Section: Resultsmentioning

confidence: 99%

First Principles Study of Tritium Diffusion in Li2TiO3 Crystal with Lithium Vacancy

Yang

2018

Materials

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Li2TiO3 is one of the most significant breeder materials and has potential applications in future fusion reactors. Defect models with three types of lithium vacancies were considered to study the diffusion behavior of tritium in Li2TiO3 by the density functional theory calculations. The possible tritium adsorption sites inside the lithium vacancy were examined and analyzed. The energy barrier of all diffusion paths between different adsorption sites was calculated and the minimum energy barrier is about 0.45 eV, which indicates that the tritium atom diffuses freely inside the lithium vacancy; when a tritium diffuses across the crystal in the typical three directions, our results reveal that the tritium atom prefers to move along the [010] direction. Furthermore, we found that the minimum energy barrier for the tritium atom to escape the trap of Li vacancy is 0.76 eV. After the tritium jumping out of the Li vacancy, the minimum energy barrier is 0.5 eV for the tritium atom diffusing in the crystal. Therefore, we predict that tritium can easily escape from the trap of the Li vacancy and then diffuse across the crystal. Such results are beneficial to the tritium release process in Li2TiO3 and could provide theoretical guidance for the future applications of the Li2TiO3 materials.

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Release kinetics of tritium generated in lithium-enriched Li2+xTiO3 by thermal neutron irradiation

Cited by 33 publications

References 16 publications

Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations

Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations

Release behavior of hydrogen isotopes in deuterium-irradiated Li2TiO3

First Principles Study of Tritium Diffusion in Li2TiO3 Crystal with Lithium Vacancy

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