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

摘要: We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges Boltzmann kinetic crystals and Allen-Feldman glasses, leveraging interatomic force constants normal-mode linewidths computed at mechanical equilibrium. At variance with molecular dynamics, our easily accounts for quantum effects energy transport. Our methodology is carefully validated against results crystalline amorphous silicon from equilibrium dynamics and, former case, equation.