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A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene
Department of Mechanical Engineering, Faculty of Engineering, Arak University, Arak 38156-88349, Iran.ORCID iD: 0000-0003-3675-4851
Department of Mechanical Engineering, Faculty of Engineering, Arak University, Arak 38156-88349, Iran.ORCID iD: 0009-0001-9659-221X
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Wood Science and Engineering.ORCID iD: 0000-0002-2839-9055
2023 (English)In: Materials, E-ISSN 1996-1944, Vol. 16, no 20, article id 6714Article in journal (Refereed) Published
Abstract [en]

Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. This study employs non-equilibrium molecular dynamics to investigate the thermal conductivity of bilayer graphene (BLG) sheets, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m·K and 124 W/m·K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. BLG with zigzag edges consistently exhibits 30–40% higher thermal conductivity than BLG with armchair edges. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm × 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K.

Place, publisher, year, edition, pages
MDPI, 2023. Vol. 16, no 20, article id 6714
Keywords [en]
bilayer graphene, in-plane thermal conductivity, cross-plane thermal conductivity, non-equilibrium molecular dynamics, anisotropic thermal transport
National Category
Energy Engineering Wood Science
Research subject
Wood Science and Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-101760DOI: 10.3390/ma16206714ISI: 001095098000001PubMedID: 37895695Scopus ID: 2-s2.0-85175260082OAI: oai:DiVA.org:ltu-101760DiVA, id: diva2:1806752
Note

Validerad;2023;Nivå 2;2023-10-31 (joosat);

CC BY 4.0 License

Available from: 2023-10-23 Created: 2023-10-23 Last updated: 2024-11-20Bibliographically approved

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Hajiyan, Ebrahim

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