Using atomistic simulations to study thermal conductivity

More than 90 percent of all the electricity we use is derived from some type of heat source. Therefore, controlling heat transfer is of crucial importance to increasing the efficiency and cost effectiveness of power generation plants. Aside from producing electricity, there are a great number of other energy-related and non-energy-related applications where managing heat transfer is important. In almost all of these applications, thermal conductivity plays a key role, and in some cases it can be engineered for better performance. From a macroscopic point of view, thermal conductivity often is thought of as a property that only depends on a material’s chemical composition. However, with the rising interest in nanostructuring materials, it has been realized that thermal conductivity also can be size-, geometry- and structure-dependent. This has opened the door for the design of new nanostructures and restructured materials with thermal conductivities that differ from their naturally occurring bulk counterparts by more than an order of magnitude. As a consequence, moving in this direction has necessitated greater understanding of the atomic-level mechanisms that govern thermal conductivity, not only for modeling and material characterization, but also for prediction of new materials and structures that exploit the underlying physics. This talk will give a brief overview of my contributions to several advances in our understanding of atomic-level heat transfer as well as their corresponding practical impacts.