Evaluation of the interfacial resistance between carbon nanotube and silicon by using molecular dynamics simulations

Abstract

This paper is aimed to the evaluation of interfacial thermal resistance between carbon nanotube and crystal of silicon by using molecular dynamics simulation. The calculations were executed by implemented algorithm for enforcing the heat flow in the model (PERL script language) in Forcite module of Materials Studio software (Accelrys, Software Inc.). Two models of the interface between carbon nanotube and silicon rod were proposed. The first one was with closed ends of CNT and the second one with opened ends CNT bonded to the silicon.