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Quantifying spectral thermal transport properties in framework of molecular dynamics simulations:a comprehensive review

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Over the past few decades,significant progress has been made in micro-and nanoscale heat transfer.Numerous computational methods have been developed to quantitatively characterize the thermal transport in bulk materials and across the interfaces,which benefit the thermal management design in microelectronics and energy conversion in thermoelectrics largely.In this paper,the methods and studies on quantifying thermal transport properties using molecular dynamics simulations are comprehensively reviewed.Two classical methods based on molecular dynamics simulations are first introduced,i.e.,equilibrium molecular dynamics and nonequilibrium molecular dynamics,to calculate the thermal transport properties in bulk materials and across the interfaces.The spectroscopy methods are then reviewed,which are developed in the framework of equilibrium molecular dynamics(i.e.,time domain normal mode analysis,spectral energy density,Green-Kubo modal analysis)and methods proposed based on the nonequilibrium molecular dynamics(i.e.,time domain direct decompose method,frequency domain direct decompose method and spectral heat flux method).In the subsequent section,the calculations of spectral thermal conductivities using these computational methods in various systems are presented,including simple crystals,low-dimensional materials,complex materials and nanostructures.Following that,spectral thermal transport across the interfacial systems is discussed,which includes solid/solid interfaces,solid/solid interfaces with interfacial engineering and solid/liquid interfaces.Some fundamental challenges in molecular dynamics simulations,such as including quantum effects and quantifying the anharmonic contributions,are discussed as well.Finally,some open problems on spectroscopy thermal transport properties in the framework of molecular dynamics simulations are given in the summary.

Thermal transportSpectral decompositionMolecular dynamics simulationsInterfacial thermal transportComplex system

Yi-Xin Xu、Hong-Zhao Fan、Yan-Guang Zhou

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Department of Mechanical and Aerospace Engineering,The Hong Kong University of Science and Technology,Hong Kong 999077,China

HKUST Shenzhen-Hong Kong Collaborative Innovation Research Institute,Shenzhen 518000,China

ASPIRE Seed Fund from the ASPIRE LeagueHKUST Central High-Performance Computing ClusterProject of Hetao Shenzhen-Hong Kong Science,Technology Innovation Cooperation Zonefund from Research Grants Council of the Hong Kong Special Administrative Regionfund from Research Grants Council of the Hong Kong Special Administrative Region

ASPIRE20221HZQB-KCZYB-2020083C6020-22GC7002-22Y

2023

10.1007/s12598-023-02483-x

稀有金属(英文版)
中国有色金属学会

稀有金属(英文版)

CSTPCDCSCDEI
影响因子：0.801
ISSN：1001-0521
年,卷(期)：2023.42(12)
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