Thermal Conductivity of Metal-Coated Tri-Walled Carbon Nanotubes in the Presence of Vacancies-Molecular Dynamics Simulations

Ravindra Sunil Dhumal; Dinesh Bommidi; Iman Salehinia

doi:10.3390/nano9060809

Thermal Conductivity of Metal-Coated Tri-Walled Carbon Nanotubes in the Presence of Vacancies-Molecular Dynamics Simulations

Nanomaterials (Basel). 2019 May 28;9(6):809. doi: 10.3390/nano9060809.

Authors

Ravindra Sunil Dhumal¹, Dinesh Bommidi², Iman Salehinia³

Affiliations

¹ Department of Mechanical Engineering, Northern Illinois University, DeKalb, IL 60115, USA. rdhumal@niu.edu.
² Department of Mechanical Engineering, University of Rochester, Rochester, NY 14627, USA. dbommidi@ur.rochester.edu.
³ Department of Mechanical Engineering, Northern Illinois University, DeKalb, IL 60115, USA. isalehinia@niu.edu.

Abstract

Variation in the thermal conductivity of a metal-coated tri-walled carbon nanotube (3WCNT), in thepresence of vacancies, was studied using non-equilibrium molecular dynamics simulations. A Two-Temperature model was used to account for electronic contribution to heat transfer. For 3WCNT with 0.5%and 1% random vacancies, there was 76%, and 86% decrease in the thermal conductivity, respectively. In thatorder, an overall ~66% and ~140% increase in the thermal conductivity was recorded when 3 nm thick coatingof metal (nickel) was deposited around the defective models. We have also explored the effects of tubespecific and random vacancies on thermal conductivity of the 3WCNT. The changes in thermal conductivityhave also been justified by the changes in vibrational density of states of the 3WCNT and the individualtubes. The results obtained can prove to be useful for countering the detrimental effects of vacancies incarbon nanotubes.

Keywords: metallic coating; multi-walled carbon nanotubes; phonon and electron heat transfer; phonon density of states; thermal conductivity; vacancy concentration.