Issue 29, 2021

Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment and ab initio molecular dynamics simulations

Abstract

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K and ab initio molecular dynamics (AIMD) simulations to investigate the Na 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 diffusion behavior in L-NASO and N-NASO, but long-range diffusion behavior in H-NASO. The AIMD simulation supplemented the QENS measurements and showed that excess Na ions in H-NASO enhance the host network flexibility and activate the AlO4/SiO4 tetrahedra rotational modes. These framework modes enable the long-range diffusion of Na across a pathway of interstitial sites. The simulations also show Na diffusion in Na-deficient N-NASO through vacant Na sites along the hexagonal c-axis.

Graphical abstract: Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment and ab initio molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
19 Apr 2021
Accepted
09 Jul 2021
First published
09 Jul 2021

J. Mater. Chem. A, 2021,9, 16129-16136

Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment and ab initio molecular dynamics simulations

M. K. Gupta, R. Mittal, S. Kumar, B. Singh, N. H. Jalarvo, O. Delaire, R. Shukla, S. N. Achary, A. I. Kolesnikov, A. K. Tyagi and S. L. Chaplot, J. Mater. Chem. A, 2021, 9, 16129 DOI: 10.1039/D1TA03296H

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