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Updated: Jun 23, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
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Published on: August 12, 2013

Orientation-Dependent Protection by LiF Interlayers at LATP Solid-Electrolyte Interfaces: A First-Principles Study.

Maryam Kookhaee1,2, Ali Lashani Zand1,2, Maryam Soleimani1

  • 1School of Electrical and Computer Engineering, College of Engineering, University of Tehran, Tehran 14395-515, Iran.

ACS Applied Materials & Interfaces
|June 21, 2026
PubMed
Summary
This summary is machine-generated.

Choosing the right crystallographic orientation for lithium fluoride (LiF) coatings is crucial for stable solid-state lithium metal batteries. The LiF(100) orientation on LATP surfaces effectively blocks electronic conductivity while maintaining ionic conductivity for better battery performance.

Keywords:
LATP solid electrolyteLiF protective interlayerelectrode−electrolyte interfacesfirst-principles calculationsinterfacial transportsolid-state lithium metal batteries

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Materials Science

Background:

  • Solid-state lithium metal batteries require stable interfaces to prevent degradation and ensure longevity.
  • Li1.3Al0.3Ti1.7(PO4)3 (LATP) is a promising solid electrolyte but suffers from Ti4+ reduction when in contact with Li metal anodes.
  • Protective interlayers, such as lithium fluoride (LiF), are explored to mitigate these interfacial issues.

Purpose of the Study:

  • To investigate how the crystallographic orientation of LiF coatings influences their protective function on LATP surfaces.
  • To elucidate the electronic and ionic transport properties at the LiF/LATP interface based on different LiF orientations.
  • To identify optimal LiF orientations for enhancing the stability and performance of solid-state lithium metal batteries.

Main Methods:

  • Employed density functional theory (DFT) and ab initio molecular dynamics (AIMD).
  • Utilized a descriptor-based, physics-informed first-principles analysis.
  • Systematically compared LiF(100), LiF(110), and LiF(111) orientations on LATP(012) surfaces.

Main Results:

  • The LiF(100)/LATP(012) interface demonstrated superior electronic blocking with minimal interface-induced electronic states and reduced charge redistribution.
  • LiF(100) exhibited weaker interfacial polarization and ordered Li coordination with low Li-ion diffusivity, indicating effective interfacial stabilization.
  • In contrast, LiF(110) showed significant interfacial polarization, localized electronic states, and higher Li-ion diffusivity, suggesting less effective protection.

Conclusions:

  • Crystallographic orientation is a critical factor determining the efficacy of LiF protective interlayers on LATP.
  • The LiF(100) orientation provides an optimal balance of electronic insulation and ionic conductivity for stable solid-state battery interfaces.
  • These findings offer a pathway for designing advanced protective interlayers to improve the cycling stability of lithium metal batteries.