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Journal of Thermal Science

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2022 , Vol. 31 >Issue 4: 1068 - 1075

DOI: https://doi.org/10.1007/s11630-022-1661-2

Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations#br#

  • WANG Xiuqi ,
  • AN Meng ,
  • MA Weigang ,
  • ZHANG Xing
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  • 1. Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
    2. College of Mechanical and Electrical Engineering, Shaanxi University of Science and Technology, Xi’an 710021, China

网络出版日期: 2023-12-01

基金资助

The project was supported by the National Natural Science Foundation of China (Nos. 52176078, 52006130, and 51827807), and China Postdoctoral Science Foundation (Nos. 2020M670321 and 2021T140359).

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Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2022
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Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations#br#

  • WANG Xiuqi ,
  • AN Meng ,
  • MA Weigang ,
  • ZHANG Xing
Expand
  • 1. Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
    2. College of Mechanical and Electrical Engineering, Shaanxi University of Science and Technology, Xi’an 710021, China

Online published: 2023-12-01

Supported by

The project was supported by the National Natural Science Foundation of China (Nos. 52176078, 52006130, and 51827807), and China Postdoctoral Science Foundation (Nos. 2020M670321 and 2021T140359).

Copyright

Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2022
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摘要

纳米尺度超晶格结构为高性能热电材料和热管理材料开发提供了可能途径，尤其是各向异性导热特性是设计定向散热器件的关键。本文采用非平衡态分子动力学模拟方法研究了一维超晶格结构的热导率各向异性。研究结果表明，一维超晶格结构的周期长度可有效调控其面向和法向晶格热导率。随着超晶格周期长度增加，面向热导率先增大后趋于收敛，法向热导率逐步增加，从而引起热导率各向异性产生非单调变化。基于界面热阻、声子态密度和声子频谱透射系数结果揭示了一维超晶格中声子输运的微观机制。

关键词： anisotropic thermal conductivity; superlattices; phonon transport; molecular dynamical simulations

本文引用格式

WANG Xiuqi , AN Meng , MA Weigang , ZHANG Xing . Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations#br#[J]. 热科学学报, 2022 , 31(4) : 1068 -1075 . DOI: 10.1007/s11630-022-1661-2

Abstract

Engineering nanostructured superlattices provides an effective solution toward the realization of high-performance thermoelectric device and thermal management materials, where the anisotropic thermal conductivity is critical for designing orientation-dependent thermal devices. Herein, the lattice thermal conductivity anisotropy of Al/Ag superlattices as one typical example of superlattice materials is investigated utilizing non-equilibrium molecular dynamics simulations. The cross-plane and in-plane lattice thermal conductivities of one-dimensional superlattices are in the ranges of 0.5–3.2 W/(m·K) and 1.8–5.1 W/(m·K) at different period lengths, respectively, both of which are smaller than those of bulk materials. More specifically, the cross-plane lattice thermal conductivity of superlattices increases with the period length, while the in-plane phonon thermal conductivity first increases and then trends to convergence, resulting in the non-monotonic thermal anisotropy value. To further reveal the microscopic phonon transport mechanism, the interfacial phonon thermal resistance, density of states and spectral phonon transmission coefficient including anharmonic phonon properties under different period lengths are calculated. Our results can be helpful for understanding phonon transport in low-dimensional materials and provide guidance for optimizing the thermal conductivity anisotropy of superlattice materials in the application ranging from thermoelectric devices to thermal management in micro/nano systems.

Key words： anisotropic thermal conductivity; superlattices; phonon transport; molecular dynamical simulations

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