Charge carrier mobility of alkali silicate glasses calculated by molecular dynamics

Rebecca S. Welch, Collin James Wilkinson, John Mauro, Caio Barca Bragatto

Research output: Contribution to journalArticle

Abstract

Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses.

Original languageEnglish (US)
Article number121
JournalFrontiers in Materials
Volume6
DOIs
StatePublished - May 29 2019

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Silicates
Carrier mobility
Alkalies
Ionic conductivity
Charge carriers
Molecular dynamics
Glass
Ions
Computer simulation
Electrolytes
Chemical analysis
Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science (miscellaneous)

Cite this

Welch, Rebecca S. ; Wilkinson, Collin James ; Mauro, John ; Bragatto, Caio Barca. / Charge carrier mobility of alkali silicate glasses calculated by molecular dynamics. In: Frontiers in Materials. 2019 ; Vol. 6.
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Charge carrier mobility of alkali silicate glasses calculated by molecular dynamics. / Welch, Rebecca S.; Wilkinson, Collin James; Mauro, John; Bragatto, Caio Barca.

In: Frontiers in Materials, Vol. 6, 121, 29.05.2019.

Research output: Contribution to journalArticle

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