Study of tritium migration in liquid Li_2BeF_4 with ab initio molecular dynamics

摘要

We investigate the behavior of tritium in liquid Flibe (Li_2BeF_4) with molecular dynamics techniques. A major objective of the work is to estimate the diffusion coefficient of tritium. Preliminary results are reported in this paper. Ab initio molecular dynamics calculations yielded ionic distances of the molten salt in good agreement with values from the literature. A tritium ion arbitrarily introduced into the molten salt sample stayed bonded to a fluorine ion for the entire simulation run and BeF_4~(2-) molecules were observed as a result of the calculation. The extracted diffusion coefficients from mean square displacements of Li, F, and T were lower than experimental values found in the literature.