Ab initio investigations on hydrodynamic phonon transport: From diffusion to convection

Abstract

In classical theory, heat conduction in solids is regarded as a diffusion process driven by a temperature gradient, whereas fluid transport is understood as convection process involving the bulk motion of the liquid or gas. In the framework of ab initio theory, which is directly built upon quantum mechanics without relying on measured parameters or phenomenological models, we observed and investigated the fluid-like convective transport of energy carriers in solid heat conduction. Thermal transport, carried by phonons, is simulated in graphite by solving the Boltzmann transport equation using a Monte Carlo algorithm. To capture convective transport, with phonon distributions deviating significantly from equilibrium Bose-Einstein distribution, we determined phonon interactions using ab initio approaches that go beyond relaxation time approximations. The presence of strong momentum-conserved Normal scatterings in graphite introduces a regime for hydrodynamic phonon transport. Fluid-like features, such as vortex and jet flow, are visualized and compared with classical theories on heat diffusion and fluid convection. Our study on phonon convection enhances fundamental understandings of heat conduction in solids from both atomic scale and quantum aspects, innovating thermal designs for future microelectronic devices and other thermal management applications. This potentially offers solutions for heat dissipation challenges in the post-Moore era.