Effect of defects on thermal performance of carbon nanotube investigated by molecular dynamics simulation

Abstract

With the increasing need for high input/output (I/O) counts and miniaturization, novel electronic packages are continuously being developed. Due to its remarkable properties, carbon nano tube (CNT) was widely used in the different areas, especially in electronic packaging for the improvement of the adhesion and thermal conductivity. However, the existence of defects in CNTs which always occur in the forms of atomic vacancies can affect both the stiffness and thermal conductivity of CNTs. To apply CNTs to functional materials used in electronic packaging, it is important for us to understand the effect of defects on the material performance of CNTs at a fundamental level. Molecular dynamics (MD) simulation is a proper method to study these material properties of CNTs. The present study was focused on the investigation of effect of defects on the CNT thermal performance. In order to investigate effect of defects on the material properties of the CNT, MD models were built using the Materials studio software (Accelrys, Inc). In this study, a series of MD models were built to simulate the effect of defects on thermal performance of the SWCNT. Based on Fourier's law, thermal conductivities of the SWCNT with different kinds of defects were calculated. The MD simulation results showed that defects in the CNT had heavily effects on thermal conductivity of SWCNT. The thermal conductivity of SWCNT was drastically reduced by those defects.