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Effect of Tensile Strain on Thermal Conductivity in Monolayer Graphene Nanoribbons: A Molecular Dynamics Study
2013
Sensors
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The thermal conductivity of monolayer graphene nanoribbons (GNRs) with different tensile strain is investigated by using a nonequilibrium molecular dynamics method. ...
Some 20%~30% thermal conductivity decay is found in 9%~15% tensile strain of GNR cases. ...
Conflicts of Interest The author declares no conflict of interest. ...
doi:10.3390/s130709388
pmid:23881138
pmcid:PMC3758654
fatcat:vrkhuy2dgjgkhp4m55rvmf77dy
Characterization of thermal and mechanical properties of stanene nanoribbons: a molecular dynamics study
2017
RSC Advances
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Thermal and mechanical properties of stanene nanoribbons have been characterized to aid the design of stanene based thermoelectrics and nanoelectronic devices. ...
Finally, the effects of size and chirality on the mechanical properties of STNRs under a uniaxial tensile strain at 100 K and at a strain rate of 10 8 s À1 were studied using MD simulations. ...
with MEAM potential parameters, we present a comprehensive study of the size and chirality effects on the mechanical properties of STNRs under uniaxial tensile strain. ...
doi:10.1039/c7ra09209a
fatcat:xzaqgqiblzculdilz3tbi7ft2i
Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
2016
Nanotechnology
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2017 pre-print arXiv:1512.05458v3 fatcat:huyultmr7fdvloi3sfrlxmrnymOther Versions
The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. ...
It is found that the thermal conductivity has a remarkable size effect because of the restricted paths for phonon transport, strongly depending on the diameter and length of nanotube. ...
Conclusion
In summary, we investigate the thermal properties of phosphorene nanotubes by
performing molecular dynamics simulations, with emphasis on the effects of size, strain, and
single vacancy ...
doi:10.1088/0957-4484/27/15/155703
pmid:26926780
fatcat:62xzecu2ardznhhsbvio257f6a
Stress-induced annihilation of Stone–Wales defects in graphene nanoribbons
2012
Journal of Physics D: Applied Physics
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The deformation behaviour of graphene nanoribbons (GNRs) with Stone-Wales defects under stress studied by molecular dynamics shows that nearly all the SW defects annihilate via inverse rotation of C-C ...
Stress arising from structural or thermal misfit impacts the reliability of graphene-related devices. ...
Based on molecular dynamics simulation of the in-plane tensile loading process, Grantab et al [12] found that graphene with large-angle tilt boundaries is as strong as the pristine one and unexpectedly ...
doi:10.1088/0022-3727/45/30/305303
fatcat:rmihhi76jbcr3o5ytnwzhrfcba
Numerical analysis of shape transition in graphene nanoribbons
2013
Computational materials science
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It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. ...
Using molecular dynamics (MD) simulations, we investigate the freeedge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with ...
Taking into account the negative thermal expansion coefficient of graphene, tensile strain can be achieved by lowering the temperature [30] . ...
doi:10.1016/j.commatsci.2013.04.014
fatcat:uqgdb5cxnbfb3hpeqg7jkx5ehe
Nanoribbons: From fundamentals to state-of-the-art applications
2016
Applied Physics Reviews
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The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs ...
In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene ...
of applied tensile strain (e ¼ 2%). ...
doi:10.1063/1.4966963
fatcat:mtwpy4i2r5cqhpchiw6xanvjxi
Effect of Vacancy Defects on the Vibration Frequency of Graphene Nanoribbons
2022
Nanomaterials
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In this paper, the mechanical properties of ideal monolayer graphene nanoribbons and monolayer graphene nanoribbons with vacancy defects were simulated using the molecular dynamics method. ...
The vacancy concentration and vacancy position have a certain effect on the vibration frequency of graphene nanoribbons. ...
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/nano12050764
pmid:35269251
pmcid:PMC8912416
fatcat:verr7mw4o5abpjitb6veaywt2u
Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study
2018
RSC Advances
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Inclusion of auxiliary cracks increases the fracture stress of silicene nanosheets with a pre existing crack. ...
Acknowledgements The authors of this paper would like to express their gratitude to the Department of Mechanical Engineering, BUET for providing the computational facilities. They would also like to ...
Yuan et al. 29 investigated the mechanical properties of armchair silicene nanoribbons containing an edge crack using molecular dynamics (MD) simulations. ...
doi:10.1039/c8ra04728f
pmid:35546866
pmcid:PMC9085379
fatcat:evm3ouqyzncxxmikqhl5oj7dau
Mechanical response of bilayer silicene nanoribbons under uniaxial tension
2018
RSC Advances
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Ghost vacancy effect on the stress distribution of bilayer silicene nanoribbons. ...
Methodology We apply classical molecular dynamics simulations, at room temperature, to study the Young's modulus and failure stress of armchair bilayer silicene nanoribbons (B-SNRs) under uniaxial tension ...
In that sense, we perform molecular dynamics simulations to study the Young's modulus and the failure response of defect-free and defective armchair bilayer SNRs as a function of length and interlayer ...
doi:10.1039/c7ra12482a
pmid:35541532
pmcid:PMC9078962
fatcat:7ghatix4tjcd7afea54nillvau
Graphene Nanoribbons Under Axial Compressive and Point Tensile Stresses
[article]
2020
arXiv
pre-print
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Cases of compressive stress along the longer axis of a nanoribbon and tensile stress at the midpoint and perpendicular to the plane of the nanoribbon were considered. ...
The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. ...
We have studied the effects of axial strain on structural, electronic and magnetic properties of armchair and zigzag graphene nanoribbons, as well as the effects of strain applied to the central atom of ...
arXiv:2006.02386v1
fatcat:2ufej6hzdnac3h5jytmdhwp4yq
Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons
2013
Nano Reseach
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2013 pre-print arXiv:1311.0895v1 fatcat:uh6ttk35ljhtzkcfcflfqaxak4
Finite temperature molecular dynamics reveal a thermally stable half-metallic nanoribbon up to room temperature. ...
We present a first-principles theoretical study of electric field-and strain-controlled intrinsic half-metallic properties of zigzagged aluminium nitride (AlN) nanoribbons. ...
The right panels show the electronic band structure of a 8% strained [AlN]6(4) nanoribbon at several snapshots in time as indicated above each panel captured from a molecular dynamics run at T = 300 K. ...
doi:10.1007/s12274-013-0371-1
fatcat:2dtk6zdyyfh3zlkdxn3uxbv47m
Simultaneously enhancing the strength, ductility and conductivity of copper matrix composites with graphene nanoribbons
2017
Carbon
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Here we report a configuration design of nnanocarbon for reinforcing metals via unzipping carbon nanotubes (CNTs) into graphene nanoribbons (GNRs), which are novel quasi-1D carboneous nanomaterials combining ...
This work provides a new vista on the integration and interaction of noval low-dimensional nanofillers with bulk 3D metal matrices. ...
Tensile properties were measured at room temperature on a universal testing machine (Zwick/Roell Z020 system) with a strain rate of 5 × 10 −4 s −1 . ...
doi:10.1016/j.carbon.2017.03.055
fatcat:7hvw4ciul5gerfh7azqg5xkvse
Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties
2019
Carbon
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2019 pre-print arXiv:1903.03931v1 fatcat:i6nid2c2jbeuxmaluq3o4fo3jy
In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations ...
Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. ...
We conducted the non-equilibrium molecular dynamics (NEMD) simulations to predict the lattice thermal conductivity of NPG monolayers. ...
doi:10.1016/j.carbon.2019.03.018
fatcat:igt5fcrrhvh4rlg62y7mpfdhoi
Bottom-Up Synthesis of Graphene Nanoribbons on Surfaces
[chapter]
2017
Advances in Polymer Science
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mobility, thermal conductivity, tensile strength, and mechanical stiffness [1-3]. ...
An additional cooperative effect 274 has been observed in the study of extended oligo-anthracene model systems. ...
doi:10.1007/12_2017_2
fatcat:7thnz3edlfdepgxlxtfdvzgcoe
Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation
2022
Frontiers in Physics
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In this investigation, non-equilibrium molecular dynamics calculations are conducted to explore the intrinsic thermal properties of biphenylene. ...
The external tensile strain can induce a redshift of the vibrational density of states of pristine graphene and biphenylene, and the improved overlap also results in an enhanced heat flux in the biphenylene ...
In addition, biphenylene has been reported to be a candidate material for fuel cells [29] . In this work, the thermal conductivity of biphenylene is addressed using molecular dynamics calculations. ...
doi:10.3389/fphy.2022.1085367
fatcat:udrfrwnwnffatlk7pkoh7aemyi
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