AUTHOR=Welch Rebecca S. , Wilkinson Collin James , Mauro John Christopher , Bragatto Caio Barca TITLE=Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics JOURNAL=Frontiers in Materials VOLUME=6 YEAR=2019 URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2019.00121 DOI=10.3389/fmats.2019.00121 ISSN=2296-8016 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.