Rationalizing phonon dispersion: an efficient and precise prediction of lattice thermal conductivity

(Science China Press) A linear phonon dispersion of Debye, the most common approximation in the past century, often leads to a significant overestimation on lattice thermal conductivity. Taking into account the periodic boundary condition resulting from the periodic arrangements of atoms, this work rationalizes a phonon dispersion and thus a time- and cost-effective phonon transport model for accurately predicting lattice thermal conductivity of solids and provides the theoretical possibility of...