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Thermal conductivity of graphene nanoribbons under shear deformation: A molecular dynamics simulation

  • Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size ofTensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.show moreshow less

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Metadaten
Document Type:Article
Author: Chao Zhang, Xiao-Li Hao, Cui-Xia Wang, Ning Wei, Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1038/srep41398Cite-Link
URN (Cite-Link):https://nbn-resolving.org/urn:nbn:de:gbv:wim2-20170428-31718Cite-Link
Parent Title (English):Scientific Reports
Language:English
Date of Publication (online):2017/04/28
Year of first Publication:2017
Release Date:2017/04/28
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Wärmeleitfähigkeit; Graphen; Schubspannung
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
BKL-Classification:50 Technik allgemein / 50.38 Technische Thermodynamik
Licence (German):License Logo Creative Commons 4.0 - Namensnennung (CC BY 4.0)