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

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

Offizielle URL: https://doi.org/10.1103/PhysRevMaterials.2.015402

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2018
Autor(en): Moradabadi, Ashkan ; Kaghazchi, Payam ; Rohrer, Jochen ; Albe, Karsten
Titel: Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical Review Materials
Band: 2
(Heft-)Nummer: 1
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung
Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ)
11 Fachbereich Material- und Geowissenschaften
Zentrale Einrichtungen
Hinterlegungsdatum: 01 Mär 2018 09:09
DOI: 10.1103/PhysRevMaterials.2.015402
Offizielle URL: https://doi.org/10.1103/PhysRevMaterials.2.015402
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