{"title":"Tuning the thermal conductivity of lithium intercalated graphite through temperature, strain, and interlayer twist angles†","authors":"Kaiyu Yang, Na Di, Yu Liu and Guangzhao Qin","doi":"10.1039/D5CP01098E","DOIUrl":null,"url":null,"abstract":"<p >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, LiC<small><sub>6</sub></small>, LiC<small><sub>12</sub></small>, and LiC<small><sub>18</sub></small>). 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 <em>k</em> is unique for twisting angles between 0° and 30°. For other twist angles, the thermal conductivity follows the symmetric relation <em>k</em>(<em>θ</em> + <em>n</em>π/6) = <em>k</em>(−<em>θ</em> + <em>n</em>π/6) for an integer <em>n</em>, 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.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" 28","pages":" 15137-15147"},"PeriodicalIF":2.9000,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01098e","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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.