Thermal Performance of Carbon Nanotube-Based Composites Investigated by Molecular Dynamics Simulation

Due to its remarkable properties, carbon nanotube (CNT) was widely used in different areas, especially in electronic packaging for the improvement of the adhesion and thermal conductivity. CNT as an emerging thermal interface material (TIM) is now widely used to improve thermal dissipation in electronic packaging. CNT array as TIM is suffering from poor adhesion between CNTs and substrate in packages during fabrication and assembly, which is a large issue for the material performance of CNTs and the reliability of packages. To apply CNTs in electronic packaging, it is important for us to find optimal structure of CNT based materials with high thermal performance and good adhesion. Understanding of thermal performance of these structures at a nanoscale is becoming necessary and attractive. Molecular dynamics (MD) simulation is a proper method to study these material properties of CNT based materials. In this study MD simulations were conducted to investigate the thermal conduction of CNT and interfacial thermal resistance between CNT and the copper substrate. MD models were built using the Materials studio software (Accelrys, Inc). Based on Fourier's law, interfacial thermal conduction between CNTs and the copper substrate was calculated. The MD simulation results showed that the functionalization of CNT have an effect on both the interfacial resistance and intrinsic tube conductivity, which reduced interfacial thermal resistance and degraded the intrinsic thermal conductivity of CNT. This MD simulation gave a basic understanding of the effect of functionalization on thermal performance of CNTs and provided information for the assembly of CNT in electronic packaging