ABSTRACT
The tritium release behavior of the Li2TiO3 crystal has become an important index to evaluate its comprehensive performance as a solid breeder material in nuclear fusion reactors. The tritium diffusion on the surface (surface diffusion) and diffusion from the inside to the surface (hopping diffusion) in Li2TiO3 crystals with a 1/3-Li(001) surface are systematically investigated by the first-principles method. Possible adsorption sites, diffusion pathways and energy barriers of surface diffusion and hopping diffusion have been calculated and analyzed, respectively. Tritium atoms are found to diffuse preferentially along the [100] direction on the surface and two equivalent pathways across the surface were identified. The obtained activation energies are about 0.50 eV for surface diffusion and 1.56 eV for hopping diffusion. The local density of states and Bader charge for typical surface diffusion and hopping diffusion pathways are calculated and analyzed. The results reveal that the tritium (T) atom bonds with neighboring oxygen (O) atoms during the surface diffusion, while the T-O interaction is significantly weakened in the hopping diffusion which results in the higher activation energy than that of surface diffusion. In combination with our previous work, a complete tritium diffusion model for the Li2TiO3 crystal is proposed and the corresponding tritium diffusion coefficients are obtained. Our obtained activation energies are in the same range as previous experimental data and could provide theoretical support for the future related experiments.
ABSTRACT
Li3TaO4 with a high melting point, good thermal stability, and higher lithium content has become a possible choice for breeder materials, which have potential applications in future fusion reactors. Perfect and defect crystal models of Li3TaO4 are set up, and all of the tritium-diffusion pathways have been studied by the first-principles method. The activation energy barriers of different diffusion pathways are calculated and analyzed considering the pathway length and tritium-oxygen interactions. The obtained minimum energy barrier for tritium diffusing in the perfect Li3TaO4 crystal is only 0.34 eV. The minimum energy barrier is less than 0.72 eV when tritium diffuses in the defect Li3TaO4 crystal in the presence of a lithium vacancy. Finally, the diffusion coefficients of tritium in the Li3TaO4 crystal are calculated, which further confirm that it is easy for tritium to escape from the trap of the lithium vacancy and diffuse in the crystal. Such a tritium-diffusion behavior is in favor of the tritium-release process of the Li3TaO4 crystal and could provide theoretical guidance for the future applications of Li3TaO4 materials.
ABSTRACT
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.
