Highly Anisotropic Thermal Transport in LiCoO2

Hui Yang, Jia-Yue Yang, Christopher Savory, Jonathan Skelton, Benjamin Morgan, David O Scanlon, Aron Walsh

Research output: Contribution to journalArticle

5 Downloads (Pure)

Abstract

LiCoO2 is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li+ and CoO2- layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO2 using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10 W m-1 K-1) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO2- networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.
Original languageEnglish
JournalJournal of Physical Chemistry Letters
Early online date1 Sep 2019
DOIs
Publication statusE-pub ahead of print - 1 Sep 2019

Cite this

Highly Anisotropic Thermal Transport in LiCoO2. / Yang, Hui; Yang, Jia-Yue; Savory, Christopher; Skelton, Jonathan; Morgan, Benjamin; Scanlon, David O; Walsh, Aron.

In: Journal of Physical Chemistry Letters, 01.09.2019.

Research output: Contribution to journalArticle

Yang, Hui ; Yang, Jia-Yue ; Savory, Christopher ; Skelton, Jonathan ; Morgan, Benjamin ; Scanlon, David O ; Walsh, Aron. / Highly Anisotropic Thermal Transport in LiCoO2. In: Journal of Physical Chemistry Letters. 2019.
@article{9bcbeb85b45d4218a4b18ea7db85e1fb,
title = "Highly Anisotropic Thermal Transport in LiCoO2",
abstract = "LiCoO2 is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li+ and CoO2- layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO2 using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10 W m-1 K-1) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO2- networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.",
author = "Hui Yang and Jia-Yue Yang and Christopher Savory and Jonathan Skelton and Benjamin Morgan and Scanlon, {David O} and Aron Walsh",
year = "2019",
month = "9",
day = "1",
doi = "10.26434/chemrxiv.8874404.v2",
language = "English",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",

}

TY - JOUR

T1 - Highly Anisotropic Thermal Transport in LiCoO2

AU - Yang, Hui

AU - Yang, Jia-Yue

AU - Savory, Christopher

AU - Skelton, Jonathan

AU - Morgan, Benjamin

AU - Scanlon, David O

AU - Walsh, Aron

PY - 2019/9/1

Y1 - 2019/9/1

N2 - LiCoO2 is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li+ and CoO2- layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO2 using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10 W m-1 K-1) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO2- networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.

AB - LiCoO2 is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li+ and CoO2- layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO2 using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10 W m-1 K-1) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO2- networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.

U2 - 10.26434/chemrxiv.8874404.v2

DO - 10.26434/chemrxiv.8874404.v2

M3 - Article

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

ER -