Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

Understand

We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response.

• It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging interatomic force constants and normal-mode linewidths computed at mechanical equilibrium.
• At variance with molecular dynamics, our approach naturally and easily accounts for quantum mechanical effects in energy transport.
• Our methodology is carefully validated against results for crystalline and amorphous silicon from equilibrium molecular dynamics and, in the former case, from the Boltzmann transport equation.