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Probing detailed spectral dependence of phonon transport properties in bulkmaterials is critical to improve the function and performance of structures anddevices in a diverse spectrum of technologies. Currently, such information canonly be provided by the phonon spectral energy density (SED) or equivalentlytime domain normal mode analysis (TDNMA) methods in the framework ofequilibrium molecular dynamics simulation (EMD), but has not been realized innon-equilibrium molecular dynamics simulations (NEMD) so far. In this paper wegenerate a new scheme directly based on NEMD and lattice dynamics theory,called time domain direct decomposition method (TDDDM), to predict the phononmode specific thermal conductivity. Two benchmark cases of Lennard-Jones (LJ)Argon and Stillinger-Weber (SW) Si are studied by TDDDM to characterizecontributions of individual phonon modes to overall thermal conductivity andthe results are compared with that predicted using SED and TDNMA. Excellentagreements are found for both cases, which confirm the validity of our TDDDMapproach. The biggest advantage of TDDDM is that it can be used to investigatethe size effect of individual phonon modes in NEMD simulations, which cannot betackled by SED and TDNMA in EMD simulations currently. We found that the phononmodes with mean free path larger than the system size are truncated in NEMD andcontribute little to the overall thermal conductivity. The TDDDM providesdirect physical origin for the well-known strong size effects in thermalconductivity prediction by NEMD.

physical review. b, condensed matter and materials physics

Quantitatively Analyzing Phonon Spectral Contribution of Thermal  Conductivity Based on Non-Equilibrium Molecular Dynamics Simulation I: From  Space Fourier Transform