[8p-Z09-1~18] 22.1 Joint Session M "Phonon Engineering"

▼ [8p-Z09-5] Modeling Thermal Transport in Realistic Nanostructured Materials

〇(M1)JIAYE CHEN¹, YUXUAN LIAO¹, CHENG SHAO¹, YASUSHI NISHIKAWA², JUNICHIRO SHIOMI¹ (1.Univ. of Tokyo, 2.KANEKA corp.)

Keywords:Thermal transportation, Graphite

We further demonstrated that the Monte Carlo ray-tracing (MCRT) method could be an effective way of modeling phonon transport in realistic nanostructured materials. Two polycrystal graphite specimens with average grain sizes of 2.75 and 5.3 micrometers were employed as the typical examples for the investigation. The nanostructures in our simulation are constructed exactly based on the scanning electron microscope (SEM) image of the specimens. Periodic conditions are applied to the system in y and z directions. Specularity and transmittance at the interfaces between the grains are set according to the diffusive mismatch model (DMM). Bulk phonon properties of graphite are obtained by solving the Peierls Boltzmann transport equation (BTE) using the iterative method with interatomic forces constants from first-principles (FP). We had agreement of the predicted thermal conductivity (κ) of the graphite specimens and experiment measurements at 300 K, which validates our calculations. In the presentation, we will also discuss the effect of local the transmittance of each interface on κ and temperature dependence of κ.