Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials

Abstract

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.