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.