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Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

Journal Article · · Physical Review Materials
 [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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We report the formation and degradation of the solid electrolyte interphase (SEI) and its underlying transport properties play an essential role in the overall performance of lithium-ion batteries. This paper presents classical molecular dynamics studies on polycrystalline inorganic lithium fluoride (LiF) layers to model and predict the SEI transport properties. The ionic conductivity is obtained from the lithium-ion diffusivity in polycrystalline structures of LiF using the Nernst-Einstein relation. The predicted molecular dynamics data are used in a continuum scale phase-field model to evaluate the plating kinetics under fast charging conditions. The analysis emphasizes that the SEI ionic conductivity properties impact the plating dynamics, where SEI's low ion conductivity value is prone to large plating and subsequent capacity degradation. The combination of atomic and continuum scale studies shown herein lays a foundation to tune in SEI transport properties to decrease the amount of lithium plating and improve the performance of fast-charging batteries.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1888928
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 6; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (11)

FIG. 1(p. 2)figure FIG. 1
FIG. 2(p. 3)figure FIG. 2
FIG. 3(p. 4)figure FIG. 3
FIG. 4(p. 5)figure FIG. 4
TABLE I(p. 5)table TABLE I
FIG. 5(p. 6)figure FIG. 5
FIG. 6(p. 6)figure FIG. 6
FIG. 7(p. 7)figure FIG. 7
FIG. 8(p. 7)figure FIG. 8
TABLE II(p. 8)table TABLE II
TABLE III(p. 9)table TABLE III

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Related Subjects

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
batteries
ionic transport
microstructure
molecular dynamics
multiscale modeling
phase-field modeling
self-diffusion