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Related Concept Videos

Lattice Energies of Ionic Crystals01:27

Lattice Energies of Ionic Crystals

Lattice energy represents the energy released when gaseous cations and anions combine to form an ionic solid, reflecting the strength of electrostatic interactions within the crystal. This process is fundamentally governed by Coulombic attraction between oppositely charged ions, where the potential energy varies inversely with the interionic distance and directly with the product of ionic charges. As ions approach one another, the electrostatic energy becomes increasingly negative, indicating a...
Theory of Metallic Conduction01:17

Theory of Metallic Conduction

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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:
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Ionic Association01:28

Ionic Association

The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.

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Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
10:03

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

Published on: November 11, 2013

Superionic conduction in substoichiometric LiAl alloy: an ab initio study.

Clotilde S Cucinotta1, Giacomo Miceli, Paolo Raiteri

  • 1Computational Science Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, LUI CH-6900 Lugano. c.cucinotta@phys.chem.ethz.ch

Physical Review Letters
|October 2, 2009
PubMed
Summary

This study reveals the microscopic pathways for superionic conduction in lithium-aluminum alloys using advanced simulations. The findings align with experimental data, clarifying the role of lithium vacancies in ion transport.

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Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
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Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
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Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
11:54

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Superionic conduction in lithium-aluminum (Li-Al) alloys is crucial for battery technologies.
  • Understanding the atomic-level mechanisms of ion transport is essential for optimizing material performance.
  • Substoichiometric Li-poor Li_{1+x}Al alloys exhibit complex conduction behaviors.

Purpose of the Study:

  • To investigate the mechanism of superionic conduction in Li-poor Li_{1+x}Al alloys.
  • To elucidate the microscopic pathways for lithium vacancy diffusion.
  • To determine the activation energy and prefactor for lithium diffusivity.

Main Methods:

  • Utilized a novel ab initio molecular dynamics method (Kühne et al.).
  • Performed simulations at various temperatures over approximately 1 nanosecond.
  • Calculated formation energies for various defects, including Li and Al Frenkel pairs and Li antisites.

Main Results:

  • Dynamical simulations revealed the microscopic path for lithium vacancy diffusion.
  • Calculated activation energy (0.11 eV) and prefactor (D0 = 6.9 x 10^-4 cm^2/s) for vacancy-mediated Li diffusivity.
  • Identified Li+ vacancies and Li_Al antisites as the dominant defects within the Zintl phase stability range (-0.1 < x < 0.2).

Conclusions:

  • The study provides a detailed microscopic understanding of superionic conduction in Li-poor Li-Al alloys.
  • The calculated diffusion parameters are in good agreement with experimental Nuclear Magnetic Resonance (NMR) data.
  • The identified dominant defects (Li+ vacancies and Li_Al antisites) are key to the observed ionic conductivity.