Influence of Cationic ordering on ion transport in NASICONs: Molecular dynamics study

Molecular dynamics investigations suggest the significance of Si/P ordering on the nature of ion transport in NASICONs (acronym for Na-superionic conductor). For certain Si/P ordering predominantly two dimensional transport of Na+ ions in Na2Zr2SiP2O12 is predicted, which is otherwise known to be an isotropic ionic conductor. The microscopic energetic barriers and topology of the conduction channels are analyzed.