Abstract
Ionic glasses can exhibit a unique combination of optical transparency, electronic resistivity, ionic conductivity, and mechanical ductility. The origin of the relatively high ionic conductivity and ductility is poorly understood. Recently, these ionic glasses were found to have medium-range ordering (MRO) similar to that of metallic glasses. This MRO significantly impacts the properties of metallic glasses and is also expected to significantly impact the properties of ionic glasses. This work used ab initio molecular dynamics (AIMD) simulations to study the effect of ionic glass composition on the MRO. The AIMD models showed that the degree of MRO increased as the temperature of the LiSiPON ionic glass decreased. The modeling also showed that the MRO is suppressed when 50% of Li is substituted with Na. This work lays the foundation for using AIMD to identify clear structure-property relationships in ionic glasses, allowing their properties to be optimized.
| Original language | English |
|---|---|
| Pages (from-to) | 1717-1722 |
| Number of pages | 6 |
| Journal | ACS Materials Letters |
| Volume | 7 |
| Issue number | 5 |
| DOIs | |
| State | Published - May 5 2025 |
Funding
This research was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the United States Department of Energy. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC05-00OR22725.