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 language | English |
|---|---|
| Article number | 41398 |
| Journal | Scientific Reports |
| Volume | 7 |
| DOIs | |
| Publication status | Published - 2017 Jan 25 |
| Externally published | Yes |
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Cite this
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 journal › Article
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TY - JOUR
T1 - Thermal conductivity of graphene nanoribbons under shear deformation
T2 - A molecular dynamics simulation
AU - Zhang, Chao
AU - Hao, Xiao Li
AU - Wang, Cui Xia
AU - Wei, Ning
AU - Rabczuk, Timon
PY - 2017/1/25
Y1 - 2017/1/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85010943845&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85010943845&partnerID=8YFLogxK
U2 - 10.1038/srep41398
DO - 10.1038/srep41398
M3 - Article
AN - SCOPUS:85010943845
VL - 7
JO - Scientific Reports
JF - Scientific Reports
SN - 2045-2322
M1 - 41398
ER -