Approaching extremely low thermal conductivity by crystal structure engineering in Mg2Al4Si5O18

One of the challenges in developing a low thermal conductivity material addresses on searching lightweight ceramic without heavy or rare-earth (RE) elements. Mg2Al4Si5O18 interests us for its very low density and complex crystal structure. The first-principle calculations were performed to predict mechanical and lattice thermal conductivity of hexagonal and orthorhombic phases of Mg2Al4Si5O18. According to Debye approximation and the Slack model, the lattice thermal conductivity varies with temperature in 804.6/T and 719.7/T, yielding 2.95 and 2.64 W/(m·K) at room temperature, respectively. The high temperature limits of thermal conductivities are as low as 1.33 and 1.29 W/(m·K). The thermal conductivities of both polymorphs of Mg2Al4Si5O18 are lower than most of RE-containing silicates and zirconates. The present work suggests that Mg2Al4Si5O18 is a promising lightweight ceramic with extremely low thermal conductivity. We also highlight that enhancing complexity of the crystal structure rather than incorporating heavy RE elements may be an alternative wisdom to explore lightweight thermal insulators.