Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 3, Issue 39, Pages 19920-19927Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ta04474j
Keywords
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Funding
- Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy [DE-AR0000492]
- NSF [CBET-1264706]
- National Energy Research Scientific Computing Center (NERSC) of US Department of Energy
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1264706] Funding Source: National Science Foundation
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The present work uses the ab initio molecular dynamics (AIMD) methodology to simulate ionic transport in amorphous and crystalline Na2Si2O5 from 573 to 973 K. The results suggest that amorphous Na2Si2O5 is primarily a Na+ conductor with negligible O2- and Si4+ contributions to ionic conduction, whereas crystalline Na2Si2O5 is virtually an electrical insulator. The favorable pathway for Na+ transport in amorphous Na2Si2O is along the two-dimensional channels formed by the SiO4 tetrahedral layers. The disrupted Na-O coulombic attraction by the long-range disorder in amorphous Na2Si2O5 contributes to the enhanced Na+ conduction.
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