Tunable Anisotropic Thermal Conductivity and Elastic Properties in Intercalated Graphite via Lithium Ions

Abstract

The electrochemical intercalation of metal ions into layered materials is a useful strategy to reversibly tune thermal-transport properties, but the fundamental mechanisms are not well understood. In this study, we systematically investigated the effects of lithium-ion concentrations on the anisotropic thermal conductivity of intercalated graphite by molecular-dynamics simulations and a continuum-mechanics method. It was found that the in-plane thermal conductivity rapidly decreased to 34.3% of that of graphite in the same direction when the lithium-ion concentration increases to 0.1667. However, the cross-plane thermal conductivity first decreased to 23.7% of that of the graphite. Then, it surprisingly recovered to a thermal conductivity even higher than that of graphite when the lithium-ion concentration increased further. These two different trends and thermal-conductivity anisotropies were explained by extracting the phonon lifetimes and elastic constants of intercalated graphites with various lithium...