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

Chao Zhang, Xiao Li Hao, Cui Xia Wang, Ning Wei, Timon Rabczuk

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

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 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.

Original languageEnglish
Article number41398
JournalScientific Reports
Volume7
DOIs
Publication statusPublished - 2017 Jan 25
Externally publishedYes

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graphene
shear strain
thermal conductivity
molecular dynamics
shear
simulation
tendencies
thermodynamic properties
low frequencies
microstructure

ASJC Scopus subject areas

  • General

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Thermal conductivity of graphene nanoribbons under shear deformation : A molecular dynamics simulation. / Zhang, Chao; Hao, Xiao Li; Wang, Cui Xia; Wei, Ning; Rabczuk, Timon.

In: Scientific Reports, Vol. 7, 41398, 25.01.2017.

Research output: Contribution to journalArticle

Zhang, Chao ; Hao, Xiao Li ; Wang, Cui Xia ; Wei, Ning ; Rabczuk, Timon. / Thermal conductivity of graphene nanoribbons under shear deformation : A molecular dynamics simulation. In: Scientific Reports. 2017 ; Vol. 7.
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