We have developed a method, the Site-Projected Thermal Conductivity, which provides new insight into the conduction of heat in materials, providing an atom-by-atom gauge of heat conduction. It is based on the Harmonic Approximation and the Green-Kubo formula, and is exact within these approximations.
Our first publication is here: A. Gautam, Y. Lee, C. Ugwumadu. K. Nepal, S. Nakhmanson and D. A. Drabold, Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials. Physica Status Solidi RRL 2400306, (2024), Open access here). A fairly good Notebook-lm summary is here.
C. Ugwumadu, A. Gautam, Y. Lee and D. A. Drabold, Mapping thermal conductivity at the atomic scale: a step toward the thermal design of materials, Physica Staus Solidi B (Open Access, Online 8 Sept 2025). Notebook-lm summary here.
Materials Theory Group: Ohio University 