Issue 23, 2025, Issue in Progress

A comprehensive exploration of Na+ ion transport in NaSICONs using molecular dynamics simulations

Abstract

Scandium-substituted Na1+x+yScyZr2−ySixP3−xO12 NaSICONs have emerged as promising electrolyte materials for all-solid-state sodium batteries. However, the comprehensive investigation of these multi-element structures is challenging due to their vast compositional space, leading to a limited number of compositions explored thus far. In this study, we address this issue by employing low-cost, yet high-precision force field molecular dynamics simulations based on density functional theory to investigate the Na+ mobility and resulting conductivity in Na1+x+yScyZr2−ySixP3−xO12 (0 ≤ x ≤ 3; 0 ≤ y ≤ 2). Our findings show that the incorporation of Sc3+- and Si4+-substituents enhances the conductivity, achieving values of 10−2 S cm−1 at room temperature for moderate to high substitution degrees. Moreover, our study demonstrates the efficacy of the applied methodology for large-scale screening, enabling the exploration of extensive configurational spaces of NaSICONs and other materials for potential use as solid-state electrolytes.

Graphical abstract: A comprehensive exploration of Na+ ion transport in NaSICONs using molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
04 Mar 2025
Accepted
15 May 2025
First published
02 Jun 2025
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2025,15, 18224-18236

A comprehensive exploration of Na+ ion transport in NaSICONs using molecular dynamics simulations

J. Schuett, S. Neitzel-Grieshammer, S. Takimoto, R. Kobayashi and M. Nakayama, RSC Adv., 2025, 15, 18224 DOI: 10.1039/D5RA01549A

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