Thermal transport in shear-wrinkled hexagonal boron nitride

IF 6.4 2区工程技术 Q1 THERMODYNAMICS

Case Studies in Thermal Engineering Pub Date : 2025-04-24 DOI:10.1016/j.csite.2025.106199

Jungkyu Park, Fahim Dorsey, Aayush Patel, Donghwa Jeong

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Abstract

This study examines the effects of shear induced wrinkles on the thermal transport properties of hexagonal boron nitride (hBN) ribbons. Reverse nonequilibrium molecular dynamics simulations were performed using a Tersoff force field to estimate the thermal conductivity of both undeformed and shear-wrinkled hBN nanoribbons of various widths and lengths. The results indicate that the impact of shear induced wrinkling on thermal conductivity is more evident in narrower ribbons, where lattice distortion and bond stretching are more severe. In contrast, wider ribbons exhibit relatively milder distortions and thus less reduction in heat dissipation capability. Notably, the bulk thermal conductivity of the narrowest hBN ribbon simulated in the present study decreased by 47 % at a shear strain of 0.3 compared to its undeformed structure, whereas the widest ribbon simulated in the present research study showed only a 25 % reduction. Phonon density of states analyses revealed substantial alterations in low-frequency acoustic phonons under shear-wrinkling, with flexural acoustic modes identified as the primary contributors to thermal performance degradation. The findings of this study are expected to inform the design of new materials with improved heat dissipation capabilities for flexible electronics.

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剪切起皱六方氮化硼的热输运

研究了剪切褶皱对六方氮化硼（hBN）带热输运性能的影响。利用Tersoff力场进行反非平衡分子动力学模拟，以估计不同宽度和长度的未变形和剪切褶皱的hBN纳米带的热导率。结果表明，在较窄的条带中，剪切引起的起皱对导热系数的影响更为明显，晶格畸变和键拉伸更为严重。相比之下，更宽的条带表现出相对温和的扭曲，因此散热能力的降低较少。值得注意的是，在剪切应变为0.3时，与未变形的结构相比，本研究中模拟的最窄的hBN带的体热导率降低了47%，而本研究中模拟的最宽的带仅降低了25%。声子态密度分析显示，在剪切起皱作用下，低频声子发生了实质性的变化，弯曲声模式被认为是热性能下降的主要原因。这项研究的结果有望为柔性电子产品的新材料设计提供信息，这些材料具有改进的散热能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Case Studies in Thermal Engineering Chemical Engineering-Fluid Flow and Transfer Processes

CiteScore

8.60

自引率

11.80%

发文量

812

审稿时长

76 days

期刊介绍： Case Studies in Thermal Engineering provides a forum for the rapid publication of short, structured Case Studies in Thermal Engineering and related Short Communications. It provides an essential compendium of case studies for researchers and practitioners in the field of thermal engineering and others who are interested in aspects of thermal engineering cases that could affect other engineering processes. The journal not only publishes new and novel case studies, but also provides a forum for the publication of high quality descriptions of classic thermal engineering problems. The scope of the journal includes case studies of thermal engineering problems in components, devices and systems using existing experimental and numerical techniques in the areas of mechanical, aerospace, chemical, medical, thermal management for electronics, heat exchangers, regeneration, solar thermal energy, thermal storage, building energy conservation, and power generation. Case studies of thermal problems in other areas will also be considered.