{"title":"Effect of van der Waals interaction on thermal expansion and thermal conductivity of graphite predicted from density-functional theory","authors":"","doi":"10.1016/j.ijheatmasstransfer.2024.125972","DOIUrl":null,"url":null,"abstract":"<div><p>Graphite is a typical layered material, exhibiting many exceptional thermal properties, such as large ratio of thermal conductivity anisotropy and orientation dependent thermal expansion. These features are largely attributed to the weak interlayer van der Waals interaction and strong intralayer covalent bonds. To accurately predict the thermal properties of graphite and other layered materials, it is essential to correctly describe the interlayer van der Waals interaction. Here, we evaluate the performance of different treatments of van der Waals interaction in first-principles calculations by examining the thermal expansion behavior and thermal conductivity of graphite. We show that non-local van der Waals density functional is essential to correctly predict the thermal expansion coefficients and phonon dispersion, while the local-density approximation substantially overestimates the interlayer anharmonicity. Furthermore, the correlation between basal-plane thermal expansion and through-plane thermal conductivity is uncovered, which originates from the anharmonicity of interlayer bonds. The data presented here could serve as a benchmark for van der Waals density functionals in first-principles calculations and this work paves the road to fully understand the thermal transport in van der Waals materials with highly anisotropic vibrational properties.</p></div>","PeriodicalId":336,"journal":{"name":"International Journal of Heat and Mass Transfer","volume":null,"pages":null},"PeriodicalIF":5.0000,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Heat and Mass Transfer","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0017931024008020","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, MECHANICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Graphite is a typical layered material, exhibiting many exceptional thermal properties, such as large ratio of thermal conductivity anisotropy and orientation dependent thermal expansion. These features are largely attributed to the weak interlayer van der Waals interaction and strong intralayer covalent bonds. To accurately predict the thermal properties of graphite and other layered materials, it is essential to correctly describe the interlayer van der Waals interaction. Here, we evaluate the performance of different treatments of van der Waals interaction in first-principles calculations by examining the thermal expansion behavior and thermal conductivity of graphite. We show that non-local van der Waals density functional is essential to correctly predict the thermal expansion coefficients and phonon dispersion, while the local-density approximation substantially overestimates the interlayer anharmonicity. Furthermore, the correlation between basal-plane thermal expansion and through-plane thermal conductivity is uncovered, which originates from the anharmonicity of interlayer bonds. The data presented here could serve as a benchmark for van der Waals density functionals in first-principles calculations and this work paves the road to fully understand the thermal transport in van der Waals materials with highly anisotropic vibrational properties.
期刊介绍:
International Journal of Heat and Mass Transfer is the vehicle for the exchange of basic ideas in heat and mass transfer between research workers and engineers throughout the world. It focuses on both analytical and experimental research, with an emphasis on contributions which increase the basic understanding of transfer processes and their application to engineering problems.
Topics include:
-New methods of measuring and/or correlating transport-property data
-Energy engineering
-Environmental applications of heat and/or mass transfer