Heat transfer by phonons across interfaces: an atomistic simulation perspective (A. Rajabpour, IK Int. Univ. Iran)

Thermal transport at interfaces plays an essential role in various nanoscale systems, spanning nanoelectronics, batteries, thermoelectric devices, nanofluids, and cancer thermal therapy. Atomistic simulations, notably molecular dynamics, offer a powerful approach for investigating interfacial thermal conductance and resistance, providing insights into atomic-level interactions. In this presentation, I utilize molecular dynamics simulations to present findings on interfacial phonon heat transport across 2D or 3D solid-solid and solid-liquid interfaces. By exploring various interface structures, material combinations, and temperatures, we elucidate the dependency of thermal conductance on interfacial characteristics. Furthermore, we investigate the influence of defects, including vacancies, on modulating phonon transport across interfaces. Through analysis of phonon scattering mechanisms and energy transfer processes, we uncover key factors influencing heat conduction at the nanoscale interface.