Startseite Predicting conductivities of alkali borophosphate glasses based on site energy distributions derived from network former unit concentrations
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Predicting conductivities of alkali borophosphate glasses based on site energy distributions derived from network former unit concentrations

  • Marco Bosi und Philipp Maass EMAIL logo
Veröffentlicht/Copyright: 30. November 2021
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 236 Heft 6-8

Abstract

For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated hopping motion of the ions takes place. For alkali borophosphate glasses, a statistical mechanical approach was suggested to predict essential characteristics of the distribution of energies at the residence sites of the mobile alkali ions. The corresponding distribution of site energies was derived from the chemical units forming the glassy network. A hopping model based on the site energy landscape allowed to model the change of conductivity activation energies with the borate to phosphate mixing ratio. Here we refine and extend this general approach to cope with minimal local activation barriers and to calculate dc-conductivities without the need of performing extensive Monte-Carlo simulations. This calculation relies on the mapping of the many-body ion dynamics onto a network of local conductances derived from the elementary jump rates of the mobile ions. Application of the theoretical modelling to three series of alkali borophosphate glasses with the compositions 0.33Li2O–0.67[xB2O3–(1 − x)P2O5], 0.35Na2O–0.65[xB2O3–(1 − x)P2O5] and 0.4Na2O–0.6[xB2O3–(1 − x)P2O5] shows good agreement with experimental data.

Keywords: activation energy; conductivity; glasses; hopping motion; ion transport; transport theory
Corresponding author: Philipp Maass, Fachbereich Physik, Universität Osnabrück, Barbarastraße 7, 49076 Osnabrück, Germany, E-mail:
Dedicated to Paul Heitjans on the occasion of his 75th birthday.

Funding source: Deutsche Forschungsgemeinschaft

Award Identifier / Grant number: 428906592

Acknowledgement

We sincerely thank the members of the DFG Research Unit FOR 5065 for fruitful discussions.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work has been funded by the Deutsche Forschungsgemeinschaft (DFG, Project No. 428906592).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-10-15
Accepted: 2021-11-06
Published Online: 2021-11-30
Published in Print: 2022-06-27

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Special issue on the occasion of the 75th birthday of Paul Heitjans
  4. Contribution to Special Issue dedicated to Paul Heitjans
  5. Unusual cation coordination in nanostructured mullites
  6. A novel high entropy spinel-type aluminate MAl2O4 (M = Zn, Mg, Cu, Co) and its lithiated oxyfluoride and oxychloride derivatives prepared by one-step mechanosynthesis
  7. Two new quaternary copper bismuth sulfide halides: CuBi2S3Cl and CuBi2S3Br as candidates for copper ion conductivity
  8. Sintering behavior and ionic conductivity of Li1.5Al0.5Ti1.5(PO4)3 synthesized with different precursors
  9. Status and progress of ion-implanted βNMR at TRIUMF
  10. How Li diffusion in spinel Li[Ni1/2Mn3/2]O4 is seen with μ ±SR
  11. Nuclear magnetic resonance (NMR) studies of sintering effects on the lithium ion dynamics in Li1.5Al0.5Ti1.5(PO4)3
  12. Anion reorientations and cation diffusion in a carbon-substituted sodium nido-borate Na-7,9-C2B9H12: 1H and 23Na NMR studies
  13. Site preferences and ion dynamics in lithium chalcohalide solid solutions with argyrodite structure: I. A multinuclear solid state NMR study of the system Li6PS5-xSexI and of Li6AsS5I
  14. Site preferences and ion dynamics in lithium chalcohalide solid solutions with argyrodite structure: II. Multinuclear solid state NMR of the systems Li6PS5−x Se x Cl and Li6PS5−x Se x Br
  15. Independent component analysis combined with Laplace inversion of spectrally resolved spin-alignment echo/T 1 3D 7Li NMR of superionic Li10GeP2S12
  16. How the cation size impacts on the relaxational and diffusional dynamics of supercooled butylammonium-based ionic liquids: DPEBA–TFSI versus BTMA–TFSI
  17. Solid-state NMR studies of non-ionic surfactants confined in mesoporous silica
  18. Inorganic-organic hybrid materials based on the intercalation of radical cations: 2-(4-N-methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-N-oxide in fluoromica clay
  19. Lithium tracer diffusion in near stoichiometric LiNi0.5Mn1.5O4 cathode material for lithium-ion batteries
  20. On the CaF2-BaF2 interface
  21. The ionic conductivity of alkali aluminum germanium phosphate glasses – comparison of Plasma CAIT with two electrode DC measurements
  22. Thin-film chemical expansion of ceria based solid solutions: laser vibrometry study
  23. Predicting conductivities of alkali borophosphate glasses based on site energy distributions derived from network former unit concentrations
  24. Ionic transport in K2Ti6O13
  25. F anion transport in nanocrystalline SmF3 and in mechanosynthesized, vacancy-rich Sm1—x BaxF3—x
  26. An overview of thermotransport in fluorite-related ionic oxides
https://doi.org/10.1515/zpch-2021-3137
Schlagwörter für diesen Artikel
activation energy; conductivity; glasses; hopping motion; ion transport; transport theory

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Special issue on the occasion of the 75th birthday of Paul Heitjans
  4. Contribution to Special Issue dedicated to Paul Heitjans
  5. Unusual cation coordination in nanostructured mullites
  6. A novel high entropy spinel-type aluminate MAl2O4 (M = Zn, Mg, Cu, Co) and its lithiated oxyfluoride and oxychloride derivatives prepared by one-step mechanosynthesis
  7. Two new quaternary copper bismuth sulfide halides: CuBi2S3Cl and CuBi2S3Br as candidates for copper ion conductivity
  8. Sintering behavior and ionic conductivity of Li1.5Al0.5Ti1.5(PO4)3 synthesized with different precursors
  9. Status and progress of ion-implanted βNMR at TRIUMF
  10. How Li diffusion in spinel Li[Ni1/2Mn3/2]O4 is seen with μ ±SR
  11. Nuclear magnetic resonance (NMR) studies of sintering effects on the lithium ion dynamics in Li1.5Al0.5Ti1.5(PO4)3
  12. Anion reorientations and cation diffusion in a carbon-substituted sodium nido-borate Na-7,9-C2B9H12: 1H and 23Na NMR studies
  13. Site preferences and ion dynamics in lithium chalcohalide solid solutions with argyrodite structure: I. A multinuclear solid state NMR study of the system Li6PS5-xSexI and of Li6AsS5I
  14. Site preferences and ion dynamics in lithium chalcohalide solid solutions with argyrodite structure: II. Multinuclear solid state NMR of the systems Li6PS5−x Se x Cl and Li6PS5−x Se x Br
  15. Independent component analysis combined with Laplace inversion of spectrally resolved spin-alignment echo/T 1 3D 7Li NMR of superionic Li10GeP2S12
  16. How the cation size impacts on the relaxational and diffusional dynamics of supercooled butylammonium-based ionic liquids: DPEBA–TFSI versus BTMA–TFSI
  17. Solid-state NMR studies of non-ionic surfactants confined in mesoporous silica
  18. Inorganic-organic hybrid materials based on the intercalation of radical cations: 2-(4-N-methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-N-oxide in fluoromica clay
  19. Lithium tracer diffusion in near stoichiometric LiNi0.5Mn1.5O4 cathode material for lithium-ion batteries
  20. On the CaF2-BaF2 interface
  21. The ionic conductivity of alkali aluminum germanium phosphate glasses – comparison of Plasma CAIT with two electrode DC measurements
  22. Thin-film chemical expansion of ceria based solid solutions: laser vibrometry study
  23. Predicting conductivities of alkali borophosphate glasses based on site energy distributions derived from network former unit concentrations
  24. Ionic transport in K2Ti6O13
  25. F anion transport in nanocrystalline SmF3 and in mechanosynthesized, vacancy-rich Sm1—x BaxF3—x
  26. An overview of thermotransport in fluorite-related ionic oxides
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