The behavior of tritium in liquid Li2BeF4 was investigated, using molecular dynamics techniques, with a major objective being to estimate the diffusion coefficient of tritium. Ab initio molecular dynamics calculations yielded ionic distances in the molten salt which were in good agreement with literature values. A tritium ion, arbitrarily introduced into the molten salt sample, remained bonded to a fluorine ion for the entire simulation run, and BeF42- molecules were observed as a result of the calculation. The diffusion coefficients deduced from mean-square displacements of Li, F and T were lower than literature experimental values.

Study of Tritium Migration in Liquid Li2BeF4 with ab initio Molecular Dynamics. Klix, A., Suzuki, A., Terai, T.: Fusion Engineering and Design, 2006, 81A[1-4], 713-7