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From nano-scale heat transfer point of view, currently one of the mostinteresting and challenging tasks is to quantitatively analyzing phonon modespecific transport properties in solid materials, which plays vital role inmany emerging and diverse technological applications. It has not been so longsince such information can be provided by the phonon spectral energy density(SED) or equivalently time domain normal mode analysis (TDNMA) methods in theframework of equilibrium molecular dynamics simulation (EMD). However, untilnow it has not been realized in non-equilibrium molecular dynamics simulations(NEMD), the other widely used computational method for calculating thermaltransport of materials in addition to EMD. In this work, a computational schemebased on time Fourier transform of atomistic heat current, called frequencydomain direct decomposed method (FDDDM), is proposed to analyze thecontributions of frequency dependent thermal conductivity in NEMD simulations.The FDDDM results of Lennard-Jones (LJ) Argon and Stillinger-Weber (SW) Si arecompared with TDNMA method from EMD simulation. Similar trends are found forboth cases, which confirm the validity of our FDDDM approach. Benefiting fromthe inherent nature of NEMD and the theoretical formula that does not requireany temperature assumption, the FDDDM can be directly used to investigate thesize and temperature effect. Moreover, the unique advantage of FDDDM prior toprevious methods (such as SED and TDNMA) is that it can be straightforwardlyused to characterize the phonon frequency dependent thermal conductivity ofdisordered systems, such as amorphous materials. The FDDDM approach can also bea good candidate to be used to understand the phonon behaviors and thusprovides useful guidance for designing efficient structures for advancedthermal management.

physical review. b, condensed matter and materials physics

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