Thermal transport in kinked nanowires through simulation

The thermal conductance of nanowires is an oft-explored quantity, but its dependence on the nanowire shape is not completely understood. The behaviour of the conductance is examined as kinks of varying angular intensity are included into nanowires. The effects on thermal transport are evaluated through molecular dynamics simulations, phonon Monte Carlo simulations and classical solutions of the Fourier equation. A detailed look is taken at the nature of heat flux within said systems. The effects of the kink angle are found to be complex, influenced by multiple factors including crystal orientation, details of transport modelling, and the ratio of mean free path to characteristic system lengths. The effect of varying phonon reflection specularity on the heat flux is also examined. It is found that, in general, the flow of heat through systems simulated through phonon Monte Carlo methods is concentrated into a channel smaller than the wire dimensions, while this is not the case in the classical solutions of the Fourier model.

Automated summary

The dependence of thermal conductance on the shape of nanowires is investigated using molecular dynamics simulations, phonon Monte Carlo simulations, and classical solutions of the Fourier equation. The study explores the behavior of thermal transport and heat flux in nanowires with varying kink angles and examines the effects of factors such as crystal orientation and transport modeling details. It also evaluates how varying phonon reflection specularity impacts heat flux, finding differences between simulations and classical solutions.