Research Papers

Interfacial Strength Between Single Wall Carbon Nanotubes and Copper Material: Molecular Dynamics Simulation

[+] Author and Article Information
Ibrahim Awad

Department of Mechanical Engineering,
University of Connecticut,
191 Auditorium Road,
Unit 3139, Storrs, CT 06269
e-mail: ibrahim.awad@uconn.edu

Leila Ladani

Department of Mechanical Engineering,
University of Connecticut,
191 Auditorium Road,
Unit 3139, Storrs, CT 06269
e-mail: lladani@engr.uconn.edu

Manuscript received December 4, 2013; final manuscript received February 20, 2014; published online March 12, 2014. Assoc. Editor: Abraham Wang.

J. Nanotechnol. Eng. Med 4(4), 041001 (Mar 12, 2014) (6 pages) Paper No: NANO-13-1084; doi: 10.1115/1.4026939 History: Received December 04, 2013; Revised February 20, 2014

Due to their promising mechanical and electrical properties, carbon nanotubes (CNTs) have the potential to be employed in many nano/microelectronic applications e.g., through silicon vias (TSVs), interconnects, transistors, etc. In particular, use of CNT bundles inside annular cylinders of copper (Cu) as TSV is proposed in this study. To evaluate mechanical integrity of CNT-Cu composite material, a molecular dynamics (MD) simulation of the interface between CNT and Cu is conducted. Different arrangements of single wall carbon nanotubes (SWCNTs) have been studied at interface of a Cu slab. Pullout forces have been applied to a SWCNT while Cu is spatially fixed. This study is repeated for several different cases where multiple CNT strands are interfaced with Cu slab. The results show similar behavior of the pull-out-displacement curves. After pull-out force reaches a maximum value, it oscillates around an average force with descending amplitude until the strand/s is/are completely pulled-out. A linear relationship between pull-out forces and the number of CNT strands was observed. Second order interaction effect was found to be negligible when multiple layers of CNTs were studied at the interface of Cu. C–Cu van der Waals (vdW) interaction was found to be much stronger than C–C vdW's interactions. Embedded length has no significance on the average pull-out force. However, the amplitude of oscillations increases as the length of CNTs increases. As expected when one end of CNT strand was fixed, owing to its extraordinary strength, large amount of force was required to pull it out. Finally, an analytical relationship is proposed to determine the interfacial shear strength between Cu and CNT bundle.

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Iijima, S., 1991, “Helical Microtubules of Graphitic Carbon,” Nature, 354(6348), pp. 56–58. [CrossRef]
Jorio, A., Dresselhaus, G., and Dresselhaus, M., 2008, Topics in Applied Physics, (Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties and Applications) Springer, Berlin, Germany.
Saito, S., Dresselhaus, G., and Dresselhaus, M. S., 1998, Physical Properties of Carbon Nanotubes, Imperial College Press, London.
Harris, P. J. F., 2009, Carbon Nanotube Science: Synthesis, Properties and Applications, Cambridge University, Cambridge, UK.
Maiti, A., and Ricca, A., 2004, “Metal–Nanotube Interactions–Binding Energies and Wetting Properties,” Chem. Phys. Lett., 395(1–3), pp. 7–11. [CrossRef]
Nemec, N., Tománek, D., and Cuniberti, G., 2006, “Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study,” Phys. Rev. Lett., 96(7), p. 076802. [CrossRef] [PubMed]
Banhart, F., 2009, “Interactions Between Metals and Carbon Nanotubes: At the Interface Between Old and New Materials,” Nanoscale, 1(2), pp. 201–213. [CrossRef] [PubMed]
Tsuda, T., Ogasawara, T., Deng, F., and Takeda, N., 2011, “Direct Measurements of Interfacial Shear Strength of Multi-Walled Carbon Nanotube/PEEK Composite Using a Nano-Pullout Method,” Compos. Sci. Technol., 71(10), pp. 1295–1300. [CrossRef]
Wernik, J. M., Cornwell-Mott, B. J., and Meguid, S. A., 2012, “Determination of the Interfacial Properties of Carbon Nanotube Reinforced Polymer Composites Using Atomistic-Based Continuum Model,” Int. J. Solid Struct., 49(13), pp. 1852–1863. [CrossRef]
Kim, B.-H., Lee, K.-R., Chung, Y.-C., and Gunn, L. J., 2012, “Effects of Interfacial Bonding in the Si-Carbon Nanotube Nanocomposite: A Molecular Dynamics Approach,” J. Appl. Phys., 112(4), p. 044312. [CrossRef]
Toprak, K., and Bayazitoglu, Y., 2013, “Numerical Modeling of a CNT–Cu Coaxial Nanowire in a Vacuum to Determine the Thermal Conductivity,” Int. J. Heat Mass Transfer, 61, pp. 172–175. [CrossRef]
Hartmann, S., Wunderle, B., and Hölck, O., 2012, “Pull-Out Testing of SWCNTs Simulated by Molecular Dynamics,” Int. J. Theory Appl. Nanotechnol., 1(1), pp. 59–65. [CrossRef]
Plimpton, S., 1995, “Fast Parallel Algorithms for Short-Range Molecular Dynamics,” J. Comput. Phys., 117(1), pp. 1–19. [CrossRef]
Center for Atomic-Scale Materials Design (CAMd), 2012, ATOMIC SIMULATION ENVIRONMENT, DTU Physics, Technical University of Denmark, Lyngby, Denmark.
Acklandab, G. J., Tichyc, G., Vitekd, V., and Finnisa, M. W., 1987, “Simple N-Body Potentials for the Noble Metals and Nickel,” Philos. Mag. A, 56(6), pp. 735–756. [CrossRef]
Stuart, S. J., Tutein, A. B., and Harrison, J. A., 2000, “A Reactive Potential for Hydrocarbons With Intermolecular Interactions,” J. Chem. Phys., 112(14), pp. 72–86. [CrossRef]
Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., and Sinnott, S. B., 2002, “A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons,” J. Phys. Condens. Matter, 14(4), pp. 783–802. [CrossRef]
Hartmann, S., Hblck, O., and Wunderle, B., 2013, “Molecular Dynamics Simulations for Mechanical Characterization of CNT IGoid Interface and its Bonding Strength,” 14th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), pp. 1–8.
Liew, K., Wong, C., He, X., Tan, M., and Meguid, S., 2004, “Nanomechanics of Single and Multiwalled Carbon Nanotubes,” Phys. Rev. B, 69(11), p. 115429. [CrossRef]
Wong, C. H., and Vijayaraghavan, V., 2012, “Nanomechanics of Nonideal Single- and Double-Walled Carbon Nanotubes,” J. Nanomater., 2012, pp. 1–9. [CrossRef]
Guo, Y., and Guo, W., 2006, “Structural Transformation of Partially Confined Copper Nanowires Inside Defected Carbon Nanotubes,” Nanotechnology, 17(18), pp. 4726–4730. [CrossRef] [PubMed]
Zhao, J., Buldum, A., Han, J., and Lu, J., 2002, “Gas Molecule Adsorption in Carbon Nanotubes and Nanotube Bundles,” Nanotechnology, 13, pp. 195–200. [CrossRef]
Volkov, A., Salaway, R., and Zhigilei, L., 2013, “Atomistic Simulations, Mesoscopic Modeling, and Theoretical Analysis of Thermal Conductivity of Bundles Composed of Carbon Nanotubes,” J. Appl. Phys., 114(10), p. 104301. [CrossRef]
Li, C., Liu, Y., Yao, X., Ito, M., Noguchi, T., and Zheng, Q., 2010, “Interfacial Shear Strengths Between Carbon Nanotubes,” Nanotechnology, 21(11), p. 115704. [CrossRef] [PubMed]
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., and Haak, J. R., 1984, “Molecular Dynamics With Coupling to an External Bath,” J. Chem. Phys., 81, pp. 84–93. [CrossRef]
Yhteenveto suomeksi, 2008, “Introduction to Atomistic Simulations,” http://www.physics.helsinki.fi/courses/s/compnano/exercises/exercise01.pdf
“Temp/Berendsen—LAMMPS Documentation,” http://lammps.sandia.gov/doc/fix_temp_berendsen.html
Bennewitz, R., Gyalog, T., Guggisberg, M., Bammerlin, M., Meyer, E., and Güntherodt, H.-J., 1999, “Atomic-Scale Stick-Slip Processes on Cu(111),” Phys. Rev. B, 60(16), p. R11301. [CrossRef]
Gao, J., Luedtke, W. D., Gourdon, D., Ruths, M., Israelachvili, J. N., and Landman, U., 2004, “Frictional Forces and Amontons' Law: From the Molecular to the Macroscopic Scale,” J. Phys. Chem. B, 108(11), pp. 3410–3425. [CrossRef]
Li, Y., Liu, Y., Peng, X., Yan, C., Liu, S., and Hu, N., 2011, “Pull-Out Simulations on Interfacial Properties of Carbon Nanotube-Reinforced Polymer Nanocomposites,” Comput. Mater. Sci., 50(6), pp. 1854–1860. [CrossRef]
Li, Y., Hu, N., Yamamoto, G., Wang, Z., Hashida, T., Asanuma, H., Dong, C., Okabe, T., Arai, M., and Fukunaga, H., 2010, “Molecular Mechanics Simulation of the Sliding Behavior Between Nested Walls in a Multi-Walled Carbon Nanotube,” Carbon, 48(10), pp. 2934–2940. [CrossRef]
Liu, S., Hu, N., Yamamoto, G., Cai, Y., Zhang, Y., Liu, Y., Li, Y., Hashida, T., and Fukunaga, H., 2011, “Investigation on CNT/Alumina Interface Properties Using Molecular Mechanics Simulations,” Carbon, 49(11), pp. 3701–3704. [CrossRef]


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Fig. 1

Schematic of the TSV and a sample of the molecular dynamics structure used in our study

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Fig. 2

NVT versus (NVE + Berendsen thermostat)

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Fig. 3

Simulation of aligned CNTs

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Fig. 4

Number of aligned CNTs' effect

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Fig. 5

Pull-out force—Number of CNTs curve

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Fig. 6

Embedded length's effect

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Fig. 7

Point of loading's effect

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Fig. 8

Applicaton of load when CNT strand is completely fixed at one side

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Fig. 9

The MD simulation structure when CNT strand is added to the top

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Fig. 10

Force-displacement curve to show the second order interaction effect

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Fig. 11

Illustration of the work done by pull-out forces

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Fig. 12

Illustration of the interfacial length



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