First principles study of the Li 10GeP 2S 12 lithium super ionic conductor material

Abstract

Using ab initio MD simulations and energy calculations, we investigate the diffusivity, stability, and electrochemical window of the recently discovered superionic conductor Li 10GeP 2S 12. We provide an explanation for the observed wide electrochemical stability of Li 10GeP 2S 12 and demonstrate that Li 10GeP 2S 12 is a 3D, rather than 1D. ion conductor. © 2011 American Chemical Society.