First principles study of the stability and thermal conductivity of novel Li-Be hybrid ceramics

Abstract Hybrid Li-Be ceramics, combining both tritium (T) breeder (Li) and neutron multiplier (Be) for use as part of the fuel cycle of future nuclear fusion reactors are proposed. The development of such hybrid materials may reduce thermal gradients through better matching of thermal properties, mitigating the detrimental effects that may accompany traditional breeder systems while maintaining acceptable neutron multiplication and T breeding. First-principles methods are used to investigate stability and thermal transport properties of a set of compounds containing both Li and Be. It is demonstrated that BeLi2O4Ge and BeLi2O4Si are mechanically stable and have formation energies comparable with leading candidates for solid state breeder materials, Li2TiO3, Li2ZrO3. It is also demonstrated that similar to the leading candidates, these compounds are insulators with thermal transport defined by phonons. The calculated thermal conductivity of BeLi2O4Ge is slightly higher compared to Li2TiO3 or Li2ZrO3 while in the BeLi2O4Si it is almost three times higher compared to the rest of compounds due to a higher phonon group velocities and increased phonon lifetimes. These results indicate that hybrid Li-Be ceramics offer a potential route towards better matching of thermal properties with minimal functional property degradation, thereby offering better overall fuel cycle performance.