An investigation was made of the behavior of T in liquid Li2BeF4, using molecular dynamics techniques. A major objective was to estimate the diffusion coefficient of T. Preliminary results were reported. Ab initio molecular dynamics calculations yielded ionic distances in the molten salt in good agreement with values from the literature. A T ion arbitrarily introduced into the molten salt sample which remained bonded to an F ion for the entire simulation run and BeF42− 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 published experimental values.

Study of Tritium Migration in Liquid Li2BeF4 with ab initio Molecular Dynamics. A.Klix, A.Suzuki, T.Terai: Fusion Engineering and Design, 2006, 81[1-7], 713-7