Relationship between local coordinates and thermal conductivity in amorphous carbon

Abstract

To determine the correlation between local structure and thermal conductivity of amorphous carbon, we investigated heat conduction in 216-atom systems with different densities (2.0–3.4 g/cm3) using the ab initio molecular dynamics approach. By applying the Allen–Feldman theory with interatomic force constants from ab initio calculations, we report a significant correlation between the thermal conductivity and the density. To clarify which structural characteristics in the high- and low-density cases determine the magnitude of thermal conductivity, we performed geometrical and topological analyses. Coordination number analysis and ring statistics revealed that the sp/sp2/sp3 bond ratios and topological characteristics correlate with density. We also demonstrated that these structural characteristics can be quantified using persistent homology analysis, providing a predictive model of thermal conductivity.