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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
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Self-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes.

Navaratnarajah Kuganathan1,2, Michael J D Rushton3, Robin W Grimes4

  • 1Department of Materials, Imperial College London, London, SW7 2AZ, UK. n.kuganathan@imperial.ac.uk.

Scientific Reports
|January 12, 2021
PubMed
Summary
This summary is machine-generated.

Atomistic simulations reveal that the most favorable disorder in garnet-type Li7La3Zr2O12 involves Li2O loss, creating vacancies. This enhances lithium-ion diffusion, crucial for solid-state batteries.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Tetragonal garnet-type Li7La3Zr2O12 is a promising solid electrolyte for all-solid-state lithium-ion batteries.
  • Its high ionic conductivity and electrochemical stability are key advantages.

Purpose of the Study:

  • To investigate the dominant disordering mechanism in Li7La3Zr2O12 using atomistic simulations.
  • To understand the impact of disorder on ion diffusion, particularly lithium and oxygen migration.

Main Methods:

  • Atomistic simulations were employed to model the material's behavior.
  • Calculations focused on identifying favorable disorder processes and determining activation energies for ion migration.

Main Results:

  • The most favorable disorder process involves the loss of Li2O, leading to the formation of lithium and oxygen vacancies.
  • Lithium migration has a significantly lower activation energy (0.45 eV) compared to oxygen migration (1.65 eV).
  • Oxygen diffusion can be enhanced at elevated temperatures once oxygen vacancies are present.

Conclusions:

  • Vacancy-mediated self-diffusion is promoted by Li2O loss in Li7La3Zr2O12.
  • The findings provide insights into optimizing ionic conductivity in solid electrolytes for battery applications.