Car-Parrinello molecular dynamics simulations were made of a new super-ionic conductor, Li1.88Mg1.06Si, at various temperatures. The calculations clarified the ion conduction mechanism and led to the prediction of a first inorganic Mg super-ionic conductor. Both Li and Mg were found to act as charge carriers. The diffusion was rapid and could be described in terms of vacancy migration via directed jumps. The calculated Li diffusion constants were consistent with electrochemical measurements.

S.Wengert, R.Nesper, W.Andreoni, M.Parrinello: Physical Review Letters, 1996, 77[25], 5083-5