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Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations

Published online by Cambridge University Press:  06 August 2020

Khaled Almahmoud,
Thiruvillamalai Mahadevan,
Nastaran Barhemmati-RajabOpen the ORCID record for Nastaran Barhemmati-Rajab[Opens in a new window],
Jincheng Du,
Huseyin Bostanci and
Weihuan Zhao
Khaled Almahmoud
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
Thiruvillamalai Mahadevan
Affiliation:
Materials Science and Engineering Department, University of North Texas, Denton, TX76207, USA
Nastaran Barhemmati-Rajab
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
Jincheng Du
Affiliation:
Materials Science and Engineering Department, University of North Texas, Denton, TX76207, USA
Huseyin Bostanci
Affiliation:
Engineering Technology Department, University of North Texas, Denton, TX76207, USA
Weihuan Zhao*
Affiliation:
Mechanical and Energy Engineering Department, University of North Texas, Denton, TX76207, USA
*
Address all correspondence to Weihuan Zhao at weihuan.zhao@unt.edu
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Abstract

This research focuses toward calculating the thermal conductivity of pillared-graphene structures (PGS). PGS consists of graphene and carbon nanotubes (CNTs). These two materials have great potential to manage heat generated by nano- and microelectronic devices because of their superior thermal conductivities. However, the high anisotropy limits their performance when it comes to three-dimensional heat transfer. Nonequilibrium molecular dynamics (NEMD) simulations were conducted to study thermal transport of PGS. The simulation results suggest that the thermal conductivity along the graphene plane can reach up to 284 W/m K depending on PGS’ parameters while along the CNT direction, the thermal conductivity can reach 20 W/m K.

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Type
Research Letters
Information
MRS Communications , Volume 10 , Issue 3 , September 2020, pp. 506 - 511
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Copyright
Copyright © Materials Research Society, 2020

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References

Varshney, V., Patnaik, S.S., Roy, A.K., Froudakis, G., and Framer, B.L.: Modeling of thermal transport in pillared-graphene architectures. ACS Nano 4, 1153–1161 (2010).CrossRefGoogle ScholarPubMed
Zhu, Y., Li, L., Zhang, C., Casillas, G., Sun, Z., Yan, Z., Ruan, G., Pang, Z., Raji, A.O., Kittrell, C., Hauge, R.H., and Rour, J.M.: A seamless three-dimensional carbon nanotube graphene hybrid material. Nat. Commun. 3, 1225 (2012).CrossRefGoogle ScholarPubMed
Ferain, I., Colinge, C.A., and Colinge, J.: Multigate transistors as the future of classical metal-oxide-semiconductor field-effect transistors. Nat. Commun. 479, 310–316 (2011).CrossRefGoogle ScholarPubMed
Balandin, A.A.: Thermal properties of graphene and nanostructured carbon materials. Nat. Mater. 10, 569–581 (2011).CrossRefGoogle ScholarPubMed
Loh, G.C., Teo, E.H.T., and Tay, B.K.: Interpillar phononics in pillared-graphene hybrid nanostructure. J. Appl. Phys. 110, 083502 (2011).CrossRefGoogle Scholar
Pop, E., Varshney, V., and Roy, A.K.: Thermal properties of graphene: fundamentals and applications. MRS Commun. 37, 1273–1281 (2012).Google Scholar
Balandin, A.A., Ghosh, S., Bao, W., Calizo, I., Teweldebrhan, D., Miao, F., and Lau, C.N.: Superior thermal conductivity of single-layer graphene. Nano Lett. 8, 902–907 (2008).CrossRefGoogle ScholarPubMed
Cai, W., Moore, A.L., Zhu, Y., Li, X., Chen, S., Shi, L., and Ruoff, R.S.: Thermal transport in suspended and supported monolayer graphene grown by chemical vapor deposition. Nano Lett. 10, 1645–1651 (2010).CrossRefGoogle ScholarPubMed
Berber, S., Kwon, Y., and Tomanek, D.: Unusually high thermal conductivity of carbon nanotubes. Phys. Rev. Lett. 20, 4613–4616 (2000).CrossRefGoogle Scholar
Xu, L., Wei, N., Zheng, Y., Fan, Z., Wang, H., and Zheng, J.: Graphene-nanotube 3D networks: intriguing thermal and mechanical properties. J. Mater. Chem. 22, 1435–1444 (2011).CrossRefGoogle Scholar
Nie, J., Li, M., Choi, W., Dai, L., and Xia, Z.: Growth of junctions in 3D carbon nanotube-graphene nanostructures: a quantum mechanical molecular dynamic study. Carbon 67, 627–634 (2013).CrossRefGoogle Scholar
Gonzalez, M.A.: Force fields and molecular dynamics simulations. EDP Sci. 12, 169–200 (2011).Google Scholar
Tersoff, J.: Empirical interatomic potential for carbon, with applications to amorphous carbon. Phys. Rev. Lett. 25, 2879–2882 (1988).CrossRefGoogle Scholar
Wang, C.H., Fang, T., and Sun, W.: Mechanical properties of pillared-graphene nanostructure using molecular dynamics simulations. J. Phys. D Appl. Phys. 47, 405302 (2014).CrossRefGoogle Scholar
Ikeshoji, T. and Hafskjold, B.: Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface. Mol. Phys. 81, 251–261 (1994).CrossRefGoogle Scholar
Wirnsberger, P., Frenkel, D., and Dellago, C.: An enhanced version of the heat exchange algorithm with excellent energy conservation properties. J. Chem. Phys. 143, 124104 (2015).CrossRefGoogle ScholarPubMed
Müller-Plathe, F. and Bordat, P.: A simple non-equilibrium molecular dynamics method for calculating the thermal conductivity. J. Chem. Phys. 106, 310–326 (1997).CrossRefGoogle Scholar
Bree, J.: Non-equilibrium thermodynamics of heterogeneous systems and history dependent materials. Appl. Sci. Res. 47, 65–96 (1990).CrossRefGoogle Scholar
Materials and Processes Simulations Platform. Version 4.2, Scienomics SARL, Paris, France.Google Scholar
Shahsavari, R. and Sakhavand, N.: Junction configuration-induced mechanisms govern elastic and inelastic deformations in hybrid carbon nanomaterials. Carbon 95, 699–709 (2015).CrossRefGoogle Scholar
Dimitrakasis, G.K., Tylianakis, E., and Froudakis, G.E.: Pillared graphene: a new 3-D network nanostructure for enhanced hydrogen storage. Nano Lett. 10, 3166–3170 (2008).CrossRefGoogle Scholar
Hoover, W.G. and Hoover, C.G.: Nonequilibrium molecular dynamics. Nucl. Phys. A 194, 450–461 (1993).Google Scholar
Maruyama, S.: A molecular dynamics simulation of heat conduction in finite length SWCNTs. Microscale Thermophys. Eng. 7, 41–50 (2010).CrossRefGoogle Scholar
Broido, D.A. and Mingo, N.: Length dependence of carbon nanotube thermal conductivity and the problem of long waves. Nano Lett. 7, 1221–1225 (2005).Google Scholar
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