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Molecular dynamics simulations of the thermal conductivity of graphene for application in wearable devices

机译：石墨烯导热率的分子动力学模拟可穿戴装置应用

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摘要

Graphene has been highlighted as a great potential material in wearable devices, owing to its extraordinary properties such as mechanical softness, high electrical conductivity and ultra-thin thickness. However, there are remaining challenges in thermal dissipation of graphene under such complicated conditions, which significantly affect the performance of portable electronics. Using molecular dynamics simulations, we have performed systematic analysis of thermal performance for the application in wearable devices in terms of graphene with defects, under uniaxial tensile strain, and vertical stress. Three kinds morphology of defects (horizontal line defect, circular defect, and vertical line defect) are constructed by deleting atoms on the pristine graphene plane. The thermal conductivity is related to the projected defected area perpendicular to the direction of the heat current. The relative thermal conductivity displays a cubic decreasing trend with the increase of uniaxial tensile strain. Besides, the thermal conductivity of graphene is not only related to the deformation quantity, but also related to the type of compression region. Our results show that the thermal conductivity decreases a lot under local stress with larger vertical deformation, while no obvious decline is observed under the global stress. This study aims to provide guidelines and ballpark estimates for experimentalists fabricating flexible devices from graphene.
机译：由于其非凡的性能，如机械柔软，高导电性和超薄厚度，石墨烯已被突出显示为可穿戴设备中的巨大潜在材料。然而，在这种复杂的条件下，石墨烯的热耗散存在挑战，这显着影响便携式电子产品的性能。利用分子动力学模拟，我们对具有缺陷的石墨烯，在单轴拉伸应变和垂直应力下进行了对可穿戴设备中的应用的热性能的系统分析。通过在原始石墨烯平面上删除原子来构建三种缺陷形态（水平线缺陷，圆形缺陷和垂直线缺陷）。导热率与垂直于热流方向的突出的偏差区域有关。随着单轴拉伸菌株的增加，相对导热率显示出立方体降低趋势。此外，石墨烯的导热率不仅与变形量有关，还与压缩区域的类型有关。我们的研究结果表明，在局部应力下，导热率降低了大量垂直变形，而在全球压力下没有观察到明显下降。本研究旨在为从石墨烯制造柔性器件的实验说明书提供指导方针和球面估计。

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  • 来源
    《Nanotechnology》 |2019年第2期|共12页
  • 作者

    Zhan Niwei; Chen Bo; Li Changzheng; Shen Pei Kang;

  • 作者单位

    Guangxi Univ Collaborat Innovat Ctr Sustainable Energy Mat Sch Chem &

    Chem Engn Guangxi Key Lab Electrochem Energy Mat Nanning 530004 Guangxi Peoples R China;

    Wuhan Univ Sch Power &

    Mech Engn Minist Educ Key Lab Hydraul Machinery Transients Wuhan 430072 Hubei Peoples R China;

    Guangxi Univ Collaborat Innovat Ctr Sustainable Energy Mat Sch Chem &

    Chem Engn Guangxi Key Lab Electrochem Energy Mat Nanning 530004 Guangxi Peoples R China;

    Guangxi Univ Collaborat Innovat Ctr Sustainable Energy Mat Sch Chem &

    Chem Engn Guangxi Key Lab Electrochem Energy Mat Nanning 530004 Guangxi Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    molecular dynamics; graphene; thermal conductivity; wearable devices; thermal performance;

    机译：分子动力学;石墨烯;导热率;可穿戴设备;热性能;

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