Tuning the thermal conductivity of lithium intercalated graphite through temperature, strain, and interlayer twist angles†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Kaiyu Yang, Na Di, Yu Liu and Guangzhao Qin
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引用次数: 0

Abstract

Lithium-intercalated graphite has drawn much attention due to its enormous potential for application in microelectronic devices and lithium-ion batteries. A deep understanding of the thermal transport processes in lithium-intercalated graphite not only provides effective ways to precisely tune its thermal conductivity but also offers hope for improving thermal management efficiency in devices. In this study, nonequilibrium molecular dynamics (NEMD) simulations were applied to investigate the effects of temperature, strain, and interlayer twist angles on the thermal conductivity of lithium-intercalated graphite (graphite, LiC6, LiC12, and LiC18). The thermal conductivity tuning mechanisms under different conditions were explained by using the phonon density of states. The results show that increasing temperature leads to a decreasing trend in thermal conductivity. Regarding the impact of strain, the present calculations indicate that both compressive and tensile strains reduce the thermal conductivity of lithium-intercalated graphite. The interlayer twist angle also significantly affects thermal conductivity. The thermal conductivity k is unique for twisting angles between 0° and 30°. For other twist angles, the thermal conductivity follows the symmetric relation k(θ + nπ/6) = k(−θ + nπ/6) for an integer n, since the structure is symmetric for rotations of one graphene plane with respect to the other by 60 degrees. This study helps elucidate the thermal transport mechanisms of lithium-intercalated graphite, providing foundational data and scientific insights for the design and development of graphite-based electronic devices, energy storage systems, and optoelectronic devices.

Abstract Image

Abstract Image

通过温度、应变和层间扭转角调整锂嵌入石墨的导热性
锂插层石墨因其在微电子器件和锂离子电池中的巨大应用潜力而备受关注。深入了解锂插层石墨的热传递过程不仅为精确调整其导热系数提供了有效的方法,而且为提高器件的热管理效率提供了希望。在本研究中,采用非平衡分子动力学(NEMD)模拟研究了温度、应变和层间扭转角对锂嵌层石墨(石墨、LiC6、LiC12和LiC18)导热性的影响。利用态声子密度解释了不同条件下的导热系数调谐机制。结果表明,温度升高,导热系数呈下降趋势。对于应变的影响,本文的计算表明压缩应变和拉伸应变都降低了锂插层石墨的导热系数。层间扭转角对导热系数也有显著影响。在0°和30°的扭转角度之间,导热系数k是唯一的。对于其他扭转角,导热系数遵循整数n的对称关系k(θ + nπ/6) = k(−θ + nπ/6),因为该结构在一个石墨烯平面相对于另一个石墨烯平面旋转60度时是对称的。该研究有助于阐明锂插层石墨的热输运机制,为石墨基电子器件、储能系统和光电子器件的设计和开发提供基础数据和科学见解。
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
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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