The book introduces modern atomistic techniques for predicting heat transfer in nanostructures, and discusses the applications of these techniques on three modern topics. The study of heat transport in screw-dislocated nanowires with low thermal conductivity in their bulk form represents the knowledge base needed for engineering thermal transport in advanced thermoelectric and electronic materials, and suggests a new route to lower thermal conductivity that could promote thermoelectricity. The study of high-temperature coating composite materials facilitates the understanding of the role played by composition and structural characterization, which is difficult to approach via experiments. And the understanding of the impact of deformations, such as bending and collapsing on thermal transport along carbon nanotubes, is important as carbon nanotubes, due to their exceptional thermal and mechanical properties, are excellent material candidates in a variety of applications, including thermal interface materials, thermal switches and composite materials.