The dynamic structure model for ion transport in glasses

Bunde, Armin; Ingram, Malcolm D.; Maass, Philipp

doi:10.1016/0022-3093(94)90647-5

Cited by 317 publications

(252 citation statements)

References 64 publications

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“…This corresponds to an increase of the activation energy by 0.08 eV, i.e.Ẽ a = 0.66 eV. This value compares very well with the experimental value of 0.59 eV as obtained from conductivity experiments [34]. In Fig.6 we show that all curves can be superimposed on each other by substituting t by…”

Section: Dynamicssupporting

confidence: 87%

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

Heuer¹,

Kunow²,

Vogel³

et al. 2002

Phys. Chem. Chem. Phys.

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We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via the analysis of different correlation functions. The activation energy for the lithium mobility agrees very well with experimental data. The correlation of the dynamics of adjacent ions is weak. At low temperatures the dynamics can be separated into local vibrational dynamics and hopping events between adjacent lithium sites. The derivative of the mean square displacement displays several characteristic time regimes. They can be directly mapped onto respective frequency regimes for the conductivity. In particular it is possible to identify time regimes dominated by localized dynamics and longrange dynamics, respectively. The question of time-temperature superposition is discussed for the mean square displacement and the incoherent scattering function.

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Section: Dynamicssupporting

confidence: 87%

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

Heuer¹,

Kunow²,

Vogel³

et al. 2002

Phys. Chem. Chem. Phys.

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“…Actually, the presence of the release of mismatches and thus the readaption of sites in the glassy phase has been already postulated in the Dynamic Structure Model 21 . Others suppose that the adaption of a site is definitively fixed during the glass transition 8 .…”

Section: Introductionmentioning

confidence: 94%

Contributions to the mixed-alkali effect in molecular dynamics simulations of alkali silicate glasses

Lammert¹,

Heuer²

2005

Phys. Rev. B

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The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main contributions to the mixed-alkali slowdown longer residence times and an increased probability of correlated backjumps are identified. The slowdown is related to the limited accessibility of foreign sites. The mismatch experienced in a foreign site is stronger and more retarding for the larger ions, the smaller ions can be temporarily accommodated. Also correlations between unlike as well as like cations are demonstrated that support cooperative behavior.

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“…Various structural models have been proposed to explain the MAE based on a homogeneous spatial cation distribution using nuclear magnetic resonance (NMR) spectroscopy, 3),4) extended X-ray absorption fine structure (EXAFS) 5), 6) analysis, and molecular dynamics (MD) simulation. 7) Ingram et al 1),5), 6) reported that the MAE is caused by the disturbance created when one type of alkali ion moves to sites previously occupied by another type of alkali ion.…”

Section: Introductionmentioning

confidence: 99%

Inhomogeneous distribution of Na+ in alkali silicate glasses

Tokuda

Oka

Takahashi

et al. 2011

J. Ceram. Soc. Japan

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We investigated the Na + environment in sodium silicate glasses and mixed alkali silicate glasses using 23 Na multiple-quantum magic-angle spinning (MQMAS) NMR spectroscopy, ab initio molecular orbital (MO) calculations, and Na + elution analysis. The 23 Na MQMAS NMR spectra of Na 2 OxSiO 2 and (1 ¹ y)Na 2 OyM 2 O2SiO 2 (M = Li, K) glasses showed an inhomogeneous distribution of local structures around Na + , even though spectral deconvolution was impossible. The quantum chemical calculations indicated that the alkali silicate glasses contained both aggregated and isolated Na + sites. The elution behavior also supported the local structure distribution described above. These results indicated that a cation with a high cation field strength tends to aggregate in mixed silicate glasses.

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The dynamic structure model for ion transport in glasses

Cited by 317 publications

References 64 publications

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

Contributions to the mixed-alkali effect in molecular dynamics simulations of alkali silicate glasses

Inhomogeneous distribution of Na+ in alkali silicate glasses

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