Carbon nanotube (CNT) arrays are ideal candidates as thermal interface materials because of its high thermal conductivity and mechanical compliance. Simulation tools for the design and optimization of CNT arrays are expected to aid the experimental investigation of CNT thermal interface materials. This tool simulates a typical mechanical indentation experiment where a planar indenter is moved into the CNT array in small user-defined steps. A coarse-grain model is used to define the stretching, bending, and van der Waals interactions between the CNTs (see Buehler, J. Mat. Res., 21, 2855-2869, 2006). LAMMPS (an open source molecular dynamics code) is employed to perform coarse-grain energy minimization and is used to predict the equilibrium CNT array microstructure at each indentation step. The tool allows the user to input geometric parameters such as the CNT array height, vertical inclination and the spacing between CNTs. The stress-strain response of the array and the pressure-dependent effective thermal contact resistance are obtained as outputs. A sequence of images demonstrating the array deformation is displayed as an animation and the LAMMPS output file can also be downloaded by users for additional analysis.

the LAMMPS Molecular Dynamics Simulator and RAPPTURE.

 We would like to thank Raytheon for funding this work as part of the DARPA Nano Thermal Interfaces Program. 

1. M.J. Buehler, "Mesoscale modeling of mechanics of carbon nanotubes: self-assembly, self-folding, and fracture," Journal of Materials Research, 21, 2855-2869 (2006).

2. Jun Xu and Timothy S. Fisher, "Enhancement of thermal interface materials with carbon nanotube arrays", International Journal of Heat and Mass Transfer, 49, 1658-1666 (2006)

1. Sridhar Sadasivam, Stephen L. Hodson, and Timothy S. Fisher, "Microstructure-Dependent Heat Transfer Modeling of Carbon Nanotube Arrays for Thermal Interface Applications", Proceedings of the ASME 2013 Summer Heat Transfer Conference, Minneapolis, MN, July 14-19, 2013

Researchers should cite this work as follows:

• Yide Wang, Sridhar Sadasivam, Timothy S Fisher (2015), "Combined Microstructure and Heat Transfer Modeling of Carbon Nanotube Thermal Interface Materials," https://nanohub.org/resources/thermomechcnt. (DOI: 10.4231/D3SN0152F).

  BibTex | EndNote

1. carbon nanotubes
2. Coarse-grained Modeling
3. heat transfer
4. Mechanics
5. nanoelectronics