Jaap M H. Kroes, Fabio Pietrucci, et al.
JCTC
We present Car-Parrinello molecular dynamics simulations of a novel superionic conductor, Li2-2xMg1+xSi (x∼0.06), at different temperatures. The calculations clarify the nature of the ionic conduction and lead to the prediction of the first inorganic magnesium superionic conductor. In fact, both lithium and magnesium are found to act as charge carriers. The diffusion is fast and can be described as vacancy migration through directed jumps. The calculated diffusion constants for lithium are consistent with recent electrochemical measurements. © 1996 The American Physical Society.
Jaap M H. Kroes, Fabio Pietrucci, et al.
JCTC
Wanda Andreoni, Paolo Giannozzi, et al.
Physical Review Letters
Dominik Fischer, Alessandro Curioni, et al.
Physical Review Letters
Henrik Grönbeck, Wanda Andreoni
Chemical Physics Letters