Superionic conduction in beta''-alumina
Kristian G. Myhre
Bredesen Center for Energy Science and Engineering, University of Tennessee
This page shows the structure of Na-beta''-alumina. The model was created from a LAMMPS trajectory file, using the Ovito software, that was produced during the simulation of Na-beta''-alumina without Mg doping at 600 K.
Beta''-alumina is a superionic conductor and the ionic conductivity of species, such as sodium, is of interest to many. More specifically, it is of interest to understand the difference in conductivities between elements based upon characteristics such as temperature, valency, ionic radius, and mass. Shown here is a model of Na-beta''-alumina. The LAMMPS molecular dynamics program was used to simulate the movement of mobile cationic species in beta´´-alumina materials using Buckingham potential parameters from reference 1. The specific mobile ions studied were Na+ and Er3+ and mean square displacements were calculated for each.1
Color Legend: References
1. B. Wang and A. N. Cormack. Solid State Ionics 263 (2014) 9-14. posted: April 2016.Interactive Structure
updated: April 2016