Molecular dynamics study of carbon nanotube/graphene reinforced nickel composites

Abstract

Single layer graphene sheets (SLGS) and carbon nanotubes (CNTs) have resulted in the development of new materials for variety of applications. In this study, molecular dynamics (MD) simulation has been used to assess this issue. Materials Studio 7.0 has been used as a tool for finding the modulus and thermal conductivity of nanocomposites. Two different computational models, SLGS/nickel and CNT/nickel composites have been examined to study the effect of nanofiller geometry on Young's modulus and thermal conductivity of these nanocomposites. The effect of nanofiller volume fraction (Vj) on Young's modulus and thermal conductivity has also been studied. Results show that with increase in Vj the Young's modulus as well as thermal conductivity of SLGS/Ni composites increases at a faster rate than for CNT/Ni composite. For same Vj, Young's modulus of SLGS/Ni composite is higher than CNT/Ni composite, showing that SLGS is a better reinforcement than CNT for Ni based composites.