7 - Computational modeling of thermal transport in bulk and nanostructured energy materials and systems

Abstract

Rapid progress in synthesis and processing of nanomaterials has created a pressing demand for greater scientific understanding of thermal transport at the nanoscale. Employing the related interweaving surface/interface and confinement phenomena, two key research paradigms of importance to thermal transport will be discussed in this chapter. On the one hand, owing to miniaturization and nanostructuring, heat conduction can be significantly hindered in a controlled manner so that materials with very low thermal conductivity can be nanofabricated, which can be beneficial for energy conversion applications, e.g., in high efficiency thermoelectrics. On the other hand, interfacial thermal transport can be improved by phonon manipulation such that low interfacial thermal resistance can be realized in electronics to enhance heat dissipation in thermal management. This book chapter will focus on computational modeling of nanostructured materials for novel energy application, including thermal transport of thermoelectric materials (energy conversion) and interfacial thermal transport for thermal management. In particular, some novel concepts of material nanostructuring will be proposed to significantly enhance their ZT coefficient. These results exemplify opportunities and challenges of nanoengineering in nanoscale thermal transport and provide a new perspective to innovative energy nanotechnologies.