Mechanical properties and thermal conductivity of pristine and functionalized carbon nanotube reinforced metallic glass composites: A molecular dynamics approach

Abstract

This work uses the molecular dynamics approach to study the effects of functionalization of carbon nanotubes (CNTs) on the mechanical properties of Cu64Zr36 metallic glass (MG). Three types of functional groups, carboxylic, vinyl and ester were used. The effect of CNT volume fraction (Vf) and the number of functional groups attached to CNT, on the mechanical properties and thermal conductivity of CNT-MG composites was analysed using Biovia Materials Studio. At lower values of Vf (from 0 to 5%), the percentage increase in Young’s modulus was approximately 66%. As the value of Vf was increased further (from 5 to 12%), the rate of increase in Young’s modulus was reduced to 16%. The thermal conductivity was found to increase from 1.52 W/mK at Vf = 0% to 5.88 W/mK at Vf = 12%, thus giving an increase of approximately 286%. Functionalization of SWCNT reduced the thermal conductivity of the SWCNT-MG composites.