不对称石墨烯中的自发热流和超高热整流:分子动力学模拟。

IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Farrokh Yousefi, Omid Farzadian, Mehdi Shafiee
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引用次数: 0

摘要

非平衡分子动力学(NEMD)模拟揭示了在没有温度梯度的情况下自发热流(SHC)的存在,并证明了不对称梯形石墨烯中的超高热整流。这些独特的特性在发电和热电路中有潜在的应用,作为热二极管。我们的研究结果还表明,该系统中存在负导热系数和零导热系数。负导热系数可以使设计一种导热机器成为可能,这种机器可以在不消耗额外能量的情况下将热量从冷侧泵到热侧,起到“全无冰箱”的作用。同时,零导热系数为高效热电器件的发展铺平了道路。在两种情况下进行了模拟:有氢化边缘和没有氢化边缘。为了保证结果的可靠性,采用了反应经验键阶和Tersoff势。最后,我们研究了SHC和热流为零时的温差如何取决于样品长度、系统宽度和系统温度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Spontaneous heat current and ultra-high thermal rectification in asymmetric graphene: a molecular dynamics simulation.

Non-equilibrium molecular dynamics simulations reveal the existence of a spontaneous heat current (SHC) in the absence of a temperature gradient and demonstrate ultra-high thermal rectification in asymmetric trapezoid-shaped graphene. These unique properties have potential applications in power generation and thermal circuits, functioning as thermal diodes. Our findings also show the presence of negative and zero thermal conductivity in this system. The negative thermal conductivity could enable the design of a conductive heat machine that pumps heat from the cold side to the hot side without additional energy consumption, functioning as a 'full-free refrigerator'. Meanwhile, zero thermal conductivity paves the way for the development of high-efficiency thermoelectric devices. Simulations were performed in two scenarios: with hydrogenated edges and without them. To ensure the reliability of the results, Reactive Empirical Bond Order and Tersoff potentials were employed. Finally, we examined how the SHC and the temperature difference at which the heat current is zero depend on the sample length, system width, and system temperature.

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来源期刊
Nanotechnology
Nanotechnology 工程技术-材料科学:综合
CiteScore
7.10
自引率
5.70%
发文量
820
审稿时长
2.5 months
期刊介绍: The journal aims to publish papers at the forefront of nanoscale science and technology and especially those of an interdisciplinary nature. Here, nanotechnology is taken to include the ability to individually address, control, and modify structures, materials and devices with nanometre precision, and the synthesis of such structures into systems of micro- and macroscopic dimensions such as MEMS based devices. It encompasses the understanding of the fundamental physics, chemistry, biology and technology of nanometre-scale objects and how such objects can be used in the areas of computation, sensors, nanostructured materials and nano-biotechnology.
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