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We have performed quasielastic neutron scattering (QENS) experiments up to1243 K and ab-initio molecular dynamics (AIMD) simulations to investigate theNa diffusion in various phases of NaAlSiO4 (NASO), namely, low-carnegieite(L-NASO; trigonal), high-carnegieite (H-NASO; cubic) and nepheline (N-NASO;hexagonal) phases. The QENS measurements reveal Na ions localized diffusionbehavior in L-NASO and N-NASO, but long-range diffusion behavior in H-NASO. TheAIMD simulation supplemented the QENS measurements and showed that excess Naions in H-NASO enhance the host network flexibility and activate the AlO4/SiO4tetrahedra rotational modes. These framework modes enable the long-rangediffusion of Na across a pathway of interstitial sites. The simulations alsoshow Na diffusion in Na-deficient N-NASO through vacant Na sites along thehexagonal c-axis.

Stoichiometric Tuning of Lattice Flexibility and Na Diffusion in  NaAlSiO4: Quasielastic Neutron Scattering Experiment and Ab-initio Molecular  Dynamics Simulations