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Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2

Moradabadi, Ashkan and Kaghazchi, Payam and Rohrer, Jochen and Albe, Karsten (2018):
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
In: Physical Review Materials, pp. 015402 (1-9), 2, (1), ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.2.015402,
[Online-Edition: https://doi.org/10.1103/PhysRevMaterials.2.015402],
[Article]

Abstract

The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO_2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly from defective cells and also within linear elasticity theory from the elastic dipole tensor(G_ij) for ground state and saddle point configurations. We analyze finite size effects in the calculation of G_ij, compare the predictions of the linear elastic model with those obtained from direct calculations of defective cells under strain, and discuss the differences. Based on our data, we calculate the variations in vacancy concentration and mobility due to the presence of external strain in bulk LiCoO_2 cathodes. Our results reveal that elastic in-plane and out-of-plane strains can significantly change the ionic conductivity of bulk LiCoO_2 by up to several orders of magnitude and thus strongly affect the performance of Li-secondary batteries.

Item Type: Article
Erschienen: 2018
Creators: Moradabadi, Ashkan and Kaghazchi, Payam and Rohrer, Jochen and Albe, Karsten
Title: Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2
Language: English
Abstract:

The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO_2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly from defective cells and also within linear elasticity theory from the elastic dipole tensor(G_ij) for ground state and saddle point configurations. We analyze finite size effects in the calculation of G_ij, compare the predictions of the linear elastic model with those obtained from direct calculations of defective cells under strain, and discuss the differences. Based on our data, we calculate the variations in vacancy concentration and mobility due to the presence of external strain in bulk LiCoO_2 cathodes. Our results reveal that elastic in-plane and out-of-plane strains can significantly change the ionic conductivity of bulk LiCoO_2 by up to several orders of magnitude and thus strongly affect the performance of Li-secondary batteries.

Journal or Publication Title: Physical Review Materials
Volume: 2
Number: 1
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
11 Department of Materials and Earth Sciences > Material Science
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
Date Deposited: 01 Mar 2018 09:09
DOI: 10.1103/PhysRevMaterials.2.015402
Official URL: https://doi.org/10.1103/PhysRevMaterials.2.015402
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