%0 DATA %A Hui, Yang %A Jia-Yue, Yang %A Christopher, Savory %A Jonathan, Skelton %A Benjamin, Morgan %A David, Scanlon %A Aron, Walsh %D 2019 %T Highly Anisotropic Thermal Transport in LiCoO2 %U https://chemrxiv.org/articles/preprint/Highly_Anisotropic_Thermal_Transport_in_LiCoO2/8874404 %R 10.26434/chemrxiv.8874404.v2 %2 https://chemrxiv.org/ndownloader/files/17417177 %K phonons %K batteries %K Density functional theory %K Anharmonic calculations %K LiCoO2 %X
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 (< 10Wm-1K-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.