Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors

Abstract

Given the vast compositional possibilities , Na‐ion superionic conductors are attractive but complicated for designing materials with enhanced room‐temperature Na‐ion conductivity . An explicit regression model for with easily‐accessible descriptors is proposed by exploiting density functional theory molecular dynamics (DFT‐MD). Initially, it is demonstrated that two primary descriptors, the bottleneck width along Na‐ion diffusion paths and the average Na–Na distance , modulate room‐temperature Na‐ion self‐diffusion coefficient . Then, two secondary easily‐accessible descriptors are introduced: Na‐ion content n, which influences , , and Na‐ion density ; and the average ionic radius of metal ions, which impacts and . These secondary descriptors enable the development of a regression model for with n and only. Subsequently, this model identifies a promising yet unexplored stable composition, , which, upon DFT‐MD calculations, indeed exhibits S cm−1. Furthermore, the adjusted version effectively fits experimental values with .