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Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations

Publication ,  Journal Article
Gupta, MK; Mittal, R; Kumar, S; Singh, B; Jalarvo, NH; Delaire, O; Shukla, R; Achary, SN; Kolesnikov, AI; Tyagi, AK; Chaplot, SL
Published in: Journal of Materials Chemistry A
August 7, 2021

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K andab initiomolecular 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/SiO4tetrahedra 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 hexagonalc-axis.

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Published In

Journal of Materials Chemistry A

DOI

EISSN

2050-7496

ISSN

2050-7488

Publication Date

August 7, 2021

Volume

9

Issue

29

Start / End Page

16129 / 16136

Related Subject Headings

  • 4016 Materials engineering
  • 4004 Chemical engineering
  • 3403 Macromolecular and materials chemistry
  • 0915 Interdisciplinary Engineering
  • 0912 Materials Engineering
  • 0303 Macromolecular and Materials Chemistry
 

Citation

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Gupta, M. K., Mittal, R., Kumar, S., Singh, B., Jalarvo, N. H., Delaire, O., … Chaplot, S. L. (2021). Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations. Journal of Materials Chemistry A, 9(29), 16129–16136. https://doi.org/10.1039/d1ta03296h
Gupta, M. K., R. Mittal, S. Kumar, B. Singh, N. H. Jalarvo, O. Delaire, R. Shukla, et al. “Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations.” Journal of Materials Chemistry A 9, no. 29 (August 7, 2021): 16129–36. https://doi.org/10.1039/d1ta03296h.
Gupta MK, Mittal R, Kumar S, Singh B, Jalarvo NH, Delaire O, et al. Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations. Journal of Materials Chemistry A. 2021 Aug 7;9(29):16129–36.
Gupta, M. K., et al. “Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations.” Journal of Materials Chemistry A, vol. 9, no. 29, Aug. 2021, pp. 16129–36. Scopus, doi:10.1039/d1ta03296h.
Gupta MK, Mittal R, Kumar S, Singh B, Jalarvo NH, Delaire O, Shukla R, Achary SN, Kolesnikov AI, Tyagi AK, Chaplot SL. Stoichiometric tuning of lattice flexibility and Na diffusion in NaAlSiO4: quasielastic neutron scattering experiment andab initiomolecular dynamics simulations. Journal of Materials Chemistry A. 2021 Aug 7;9(29):16129–16136.
Journal cover image

Published In

Journal of Materials Chemistry A

DOI

EISSN

2050-7496

ISSN

2050-7488

Publication Date

August 7, 2021

Volume

9

Issue

29

Start / End Page

16129 / 16136

Related Subject Headings

  • 4016 Materials engineering
  • 4004 Chemical engineering
  • 3403 Macromolecular and materials chemistry
  • 0915 Interdisciplinary Engineering
  • 0912 Materials Engineering
  • 0303 Macromolecular and Materials Chemistry