Recent molecular dynamics simulation methods have enabled thermalconductivity of bulk materials to be estimated. In these simulations, periodicboundary conditions are used to extend the system dimensions to thethermodynamic limit. Such a strategy cannot be used for nanostructures withfinite dimensions which are typically much larger than it is possible tosimulate directly. To bridge the length scales between the simulated and theactual nanostructures, we perform large-scale molecular dynamics calculationsof thermal conductivities at different system dimensions to examine a recentlydeveloped conductivity vs. dimension scaling theory for both film and wireconfigurations. We demonstrate that by an appropriate application of thescaling law, reliable interpolations can be used to accurately predict thermalconductivity of films and wires as a function of film thickness or wire radiusat realistic length scales from molecular dynamics simulations. We apply thismethod to predict thermal conductivities for GaN wurtzite nanostructures.
展开▼
