Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session C47: Electrochemical Interfaces
2:30 PM–5:30 PM,
Monday, March 4, 2019
BCEC
Room: 213
Sponsoring
Unit:
GERA
Chair: Carlos Gutierrez, Sandia Natl Labs
Abstract: C47.00012 : Thermodynamic and Mechanical Stability of Crystalline Phases of Li2S2
4:42 PM–4:54 PM
Abstract 
Presenter:
Qing Guo
(Michigan Technological University)
Authors:
Qing Guo
(Michigan Technological University)
Kah Chun Lau
(Department of Physics and Astronomy, California State University Northridge)
Ravindra Pandey
(Michigan Technological University)
Lithium-sulfur battery is considered as promising substitute of Li-ion battery for the next generation energy storage system. However, the intermediate process during charging and discharging cycles is not clear. It is believed that Li2S2 is one of the most important intermediate products which may present as insoluble solid phase in the system. In this talk, we considered three phases of crystalline Li2S2 (tetrahedra, triclinic and hexagonal) to investigate their thermodynamic and mechanical stability based on density functional theory. The results show that the hexagonal Li2S2 is relatively stable than the other two phases. The highly anisotropic mechanical characteristics of Li2S2 are shown to be due to the unique arrangement of S-S bonds in these crystalline structures.
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