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

TL;DR

This paper introduces a novel frequency domain method (FDDDM) for analyzing phonon contributions to thermal conductivity in non-equilibrium molecular dynamics simulations, enabling detailed spectral analysis including disordered systems.

Contribution

It proposes the FDDDM approach for spectral thermal conductivity analysis in NEMD, extending phonon analysis capabilities beyond equilibrium methods and disordered materials.

Findings

FDDDM results align with TDNMA for LJ Argon and SW Si.

FDDDM can analyze size and temperature effects on thermal conductivity.

FDDDM applicable to disordered systems like amorphous materials.

Abstract

From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging and diverse technological applications. It has not been so long since such information can be provided by the phonon spectral energy density (SED) or equivalently time domain normal mode analysis (TDNMA) methods in the framework of equilibrium molecular dynamics simulation (EMD). However, until now it has not been realized in non-equilibrium molecular dynamics simulations (NEMD), the other widely used computational method for calculating thermal transport of materials in addition to EMD. In this work, a computational scheme based on time Fourier transform of atomistic heat current, called frequency domain direct decomposed method (FDDDM), is proposed to analyze the contributions of frequency dependent thermal conductivity in NEMD simulations. The FDDDM results of Lennard-Jones (LJ) Argon and Stillinger-Weber (SW) Si are compared with TDNMA method from EMD simulation. Similar trends are found for both cases, which confirm the validity of our FDDDM approach. Benefiting from the inherent nature of NEMD and the theoretical formula that does not require any temperature assumption, the FDDDM can be directly used to investigate the size and temperature effect. Moreover, the unique advantage of FDDDM prior to previous methods (such as SED and TDNMA) is that it can be straightforwardly used to characterize the phonon frequency dependent thermal conductivity of disordered systems, such as amorphous materials. The FDDDM approach can also be a good candidate to be used to understand the phonon behaviors and thus provides useful guidance for designing efficient structures for advanced thermal management.