First-principles calculations, based upon density functional theory, were used to study hydrogen-deuterium exchange in NaH and LiH. Single hydrogen-deuterium exchange in NaH and LiH was predicted, and the self-diffusion constants were calculated to be about 1.46 x 10-9m2/s for deuterium in NaH at 420K and about 1.49 x 10-9m2/s for deuterium in LiH at 550K; in good agreement with experiment.

Ab initio Molecular Dynamics Study of the Hydrogen Diffusion in Sodium and Lithium Hydrides. Ramzan, M., Ahuja, R.: Journal of Applied Physics, 2009, 106[1], 016104