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

• Molecular dynamics studies on Na2Zr2SiP2O12 having different Si/P orders.
• Certain Si/P orders leads to predominantly two dimensional transport of Na+.
• The modification in the electrostatic barrier for ion transport are analyzed.
• Insights on the ion conduction paths ways are provided.

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.