Predicting the lattice thermal conductivity of alloyed compounds from the perspective of configurational entropy

Abstract

AbstractAccurate evaluation of lattice thermal conductivity is usually a tough task from the theoretical side, especially for alloyed systems with fractional stoichiometry. Using the tetradymite family as a prototypical class of examples, we propose a reliable approach for rapid prediction on the lattice thermal conductivity at arbitrary composition by utilizing the concept of configurational entropy. Instead of performing time-consuming first-principles calculations, the lattice thermal conductivities of any alloyed tetradymites can be readily obtained from a few samples with integer stoichiometry. The strong predictive power is demonstrated by good agreement between our results and those reported experimentally. In principle, such an effective method can be applicable to any other material families, which is very beneficial for high-throughput design of systems with desired thermal conductivity.