Zn-Assisted Mg Ion Transport in Spinel Oxide Cathodes: Insights From Neural Network Simulations.

ABSTRACT: We investigated Mg insertion and ion transport in defect spinel Mg_xZnMnO₃ (0 ≤ x ≤ 1) using a neural network potential combined with molecular dynamics and genetic algorithm-based structure exploration. The diffusion coefficients showed a strong composition dependence: both stoichiometric spinel (x = 0.25) and rock-salt (x = 1.0) exhibited extremely low conductivity (<10^-10 cm² s^-1), whereas enhanced diffusivity appeared in the cation-deficient (x < 0.25) and cation-excess (0.25 < x < 1.0) regions, reaching 3.97 × 10^-7 cm² s^-1 at x = 0.50. Zn²⁺ consistently diffused faster than Mg²⁺, and both species migrated along the same 8a-16c-8a channels, suggesting possible concerted hopping

SUBMITTER: Nakahara R 

PROVIDER: S-EPMC12812791 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature