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This content will become publicly available on July 10, 2019

Title: Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface

Solid state electrolytes are promising materials to mitigate the issues derived from the extreme reactivity of the lithium metal anodes in Li-metal batteries. The main properties sought for this application are high ionic conductivity, low electronic conductivity, and high interfacial stability. Here we investigate a class of sulfides (Li 10GeP 2S 12, Li2P2S6, β-Li 3PS 4, and Li 7P 3S 11) that have shown relatively good ionic conductivities. However, little is known regarding their interfacial stability. We use density functional theory and ab initio molecular dynamics simulations to investigate the time evolution of the interfacial structure. We characterize atomic diffusion and reactions happening at the picosecond time scale, allowing us to identify the main interfacial products: Li 2S, Li 3P and Li 17Ge 4. We then study how the reactivity changes when the Li metal surface is coated with a thin film of Li 2S.
ORCiD logo [1] ; ORCiD logo [2]
  1. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering
  2. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering, Dept. of Materials Science and Engineering, and Dept. of Chemistry
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Power Sources
Additional Journal Information:
Journal Volume: 396; Journal Issue: C; Journal ID: ISSN 0378-7753
Research Org:
Texas A & M Univ., College Station, TX (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Contributing Orgs:
Texas A&M High Performance Computing Center, and Texas Advanced Computer Center (TACC)
Country of Publication:
United States
25 ENERGY STORAGE; solid state electrolytes; ab initio molecular dynamics; solid electrolyte interphase
OSTI Identifier: